Compounds with ddx3 inhibitory activity and uses thereof

ABSTRACT

The present invention relates to the medical use of the compound of formula 1, 2, 3 or 4:

FIELD OF THE INVENTION

The present invention refers to compounds with cellular RNA helicaseand/or ATPase DDX3 inhibitory activity and their therapeutic use, inparticular for the treatment of viral and neoplastic diseases. Theinvention relates also to a method for identifying compounds endowedwith binding capacities to the target sites on DDX3.

BACKGROUND OF THE INVENTION DDX3 and HIV-1 Infections Cellular Cofactorsas Potential Novel Targets for Suppressing HIV-1 Replication.

All compounds that are currently approved for the treatment of HIVinfections target viral proteins: The enzymes reverse transcriptase(RT), protease (PR), integrase (IN) and, introduced more recently, thefusion peptide gp41 of the viral Env, which is essential for HIV entry.In considering how to design antiviral drugs, one could envision twodifferent strategies. In fact, since viruses, including HIV, haveevolved the capacity to exploit the cell's molecular machineries asessential components of their replicative cycle, agents designed tointerrupt viral replication could, in principle, target with equaleffectiveness either a viral or cellular polypeptide. These twostrategies hold different implications. In the case of a unique viralfunction, such as retrotranscription or virion assembly, there is alower risk of creating inhibitors with toxic effects on the host.However, the Achilles' heel of such an approach is viral resistance tothe drugs. Unless a drug is incredibly potent (reducing the size of thereplicating pool of virus rapidly), and therefore requires only a shortduration of treatment (reducing the time for the resistant viruses toamplify), resistance to treatment will arise over time, as observed withHIV or HBV patients on therapy. The alternative approach, targeting acellular factor that is required for viral replication should help toovercome the problem of viral resistance, but it has a major potentialof causing greater toxicity to the host. Theoretically, a drug targetinga cellular factor could inhibit all viruses that are dependent on thesame host factor. Thus, it has become a paradigm in antiviral research,that the understanding of the dynamic interplay of host cell and virusis essential to develop effective strategies for controlling viralinfection. This holds true also for HIV. It has been shown that severalcellular proteins are employed as essential co-factors by HIV.Established co-factors for HIV replication are the chemokine receptors,CXCR4 and CCR5, that, in conjunction with CD4, are essential for viralentry into target cells. But also after entry, cellular proteins playessential roles within the viral replication cycle. Cellular bindingpartners exist for example for HIV-1 integrase such as integraseinteractor 1 (Inil) which has amino acid similarity to the yeasttranscriptional activator SNF5, a component of the multiprotein SWI/SNFcomplex (Kalpana et al., 1994), and HMGA1, a non-histone chromosomalprotein important for transcriptional control and chromosomalarchitecture (Farnet and Bushman, 1997). The Debyser group has recentlyidentified Lens Epithelium Derived Growth Factor (LEDGF) as a novelbinding partner of HIV-1 integrase (Cherepanov et al., 2003), usingFluorescence Cross Correlation Spectroscopy as an innovative technologyto study protein-protein interactions in the living cell (Maertens etal., 2005). Besides integration, other steps of the replicative cycle ofHIV-1 require the essential contribution of specific cellular proteins,including viral transcription (cellular Cyclin T1 (Wei et al., 1998))and viral assembly and egress (e.g. TSG101, a member of the cellularESCRT machinery (von Schwedler et al., 2003)). From another perspective,the critical role of cellular co-factors gains strong support from thefinding that HIV-1 is unable to replicate in non-human cells, includingcells from non-human primates, mice, and rats (Cohen, 2001). Apparently,HIV-1 replication is subject to potent restrictions in these species.Over the years, important advances have been made in elucidating themolecular basis of such blocks to HIV-1 replication, with a particularemphasis on rodent cells. In fact, the critical role of several cellularco-factors for HIV-1 infection, including the CXCR4 co-receptor and thetranscription enhancing factor Cyclin T1, which is a component of thepTEFb transcription factor complex (Wei et al., 1998), was firstidentified in mouse cells. Expression of the human protein, but not ofthe mouse ortholog, allowed the HIV replication cycle to progress.Remarkably, a single amino acid difference between mouse and humanCyclin T1 appears to determine its ability to interact with the viralTat protein. Subsequent inhibition or knock-down studies in human cellsconfirmed the pivotal role of CXCR4 and Cyclin T1 for HIV-1 replication.Thus, the characterization of intrinsic restrictions in the HIV-1replication cycle in rodent cells is a powerful approach for theidentification of essential cellular co-factors and potential drugtargets in human cells. Furthermore, pinpointing such species-specificrestrictions provides the basis to overcome these blocks and advance thedevelopment of a fully-permissive transgenic small animal model of HIV-1infection (Cohen, 2001). Here, the Keppler group previously demonstratedthat immuno-competent rats, that transgenically express the humanCD4/CCR5 receptor complex, support a robust cellular infection andtransient, low-level viremia (Keppler et al., 2005; Keppler et al.,2002; Keppler et al., 2001). In particular primary macrophages fromtransgenic rats supported the full HIV-1 replication cycle and secretedinfectious virions.

The Essential Rev-Dependent HIV RNA Nuclear Export Pathway and the Roleof the RNA Helicase DDX3.

The nuclear export of viral RNAs is a crucial step in HIV-1 replication,since the appropriate expression of viral genes paves the way to all thefollowing steps like encapsidation, virion assembly and budding. Anydrug targeting this step will act at an earlier level than proteaseinhibitors, shutting down viral proliferation at a step where nostructural viral proteins (Gag-Pol, Env) or even full length genomic RNAhave yet been produced in the infected cells. Due to its outmostimportance, it is of no surprise that the export of partially spliced orunspliced viral transcripts is one of the most complex and tightlyregulated steps of the entire HIV-1 life cycle. It has to be stressedthat normal, uninfected cells have evolved strict quality controlpathways to avoid the nuclear export of partially spliced transcripts,in order to ensure that no aberrant proteins will be produced upontranslation by ribosomes (Cullen, 2003). Thus, in order to allow nuclearexport of its own unprocessed or partially processed transcripts, HIV-1has to completely subvert and take control of these cellularmachineries, and this is why at this particular step of the viral lifecycle, functional interactions between viral and cellular proteins dolikely play a pivotal role.

The Rev/RRE-Dependent HIV RNA Export Pathway.

All nucleo-cytoplasmic transport processes take place through thenuclear pore complex (NPC), a large dynamic multi-protein assembly thatacts as the passageway for transport (Pante, 2004). This activetransport can also occur against a concentration gradient, and ismediated by soluble transport factors, that in turn shuttle between thenucleus and the cytoplasm. Importantly, even molecules that aretheoretically small enough for passive diffusion (e.g., HIV-1 Rev) areactively and selectively transported, since regulated transport appearsto be more efficient and more amendable for specific regulation(Pemberton and Paschal, 2005). HIV-1 has a total of nine genes that areexpressed by alternative splicing of a single, initial proviraltranscript that also forms the RNA genome. Importantly, HIV-1replication requires the nuclear export and translation of unspliced,singly-spliced and multiply-spliced derivatives of this initialtranscript. Fully spliced mRNAs encode the viral regulatory proteinsTat, Rev and Nef, whereas incompletely spliced HIV-1 mRNAs primarilyencode viral auxiliary (Vif, Vpr, Vpu) and structural proteins. TheHIV-1 Rev is a sequence-specific nuclear mRNA-export factor. In theabsence of Rev function, the incompletely spliced HIV-1 mRNAs thatencode the viral structural proteins are retained in the cell nucleus,whereas nuclear export of fully-spliced HIV-1 mRNAs, including the mRNAencoding Rev itself, is independent of Rev function. Nuclear export ofunspliced HIV-1 mRNAs also requires a structured cis-acting RNAsequence, called the Rev response element (RRE), which is specificallybound by Rev. The nuclear retention of the incompletely spliced viralmRNAs in the absence of Rev results from the fact that splice sitespresent in the retained introns are recognized by cellular mRNAprocessing factors, termed splicing commitment factors, that normallyprevent cellular pre-mRNAs (i.e. incompletely spliced cellular mRNAs)from exiting the nucleus. (Cullen, 2003). The HIV-1 Rev protein has twodistinct functional domains, an N-terminal sequence required for RREbinding and Rev multimerization and a 10-amino-acid leucine-rich domainnear the C-terminus that serves as the Rev nuclear export signal (NES).This signal mediates the nuclear export of the Rev/RNA complex, throughinteraction with the cellular export receptor Crm1 and proposedadditional cellular cofactors (Yedavalli et al., 2004).

The Crm1-Dependent Cellular RNA Export Pathway.

Crm1 is a member of the karyopherin-beta family ofnucleocytoplasmic-transport factors. Karyopherin-beta members associatewith karyopherin-alpha in the cytoplasm, forming a heterodimeric complexwith proteins containing a nuclear localisation signal (NLS). Then,karyopherin-beta interacts with the nuclear pore complex (NPC),facilitating the import of the karyopherin-alpha/NLS-protein complex.Recently, however, members of the karyopherin-beta family have beenidentified which regulate nuclear export, rather than import, pathways.One of such proteins is Crm1, which shares homology with karyopherinbeta1, beta2, beta3 and beta4. Human Crm1 is localized both at the NPCand in the nucleoplasm and seems to shuttle between the nucleus andcytoplasm. It is now clear that Crm1 is the crucial nuclear exportfactor for two classes of cellular RNAs, that is, U-rich small nuclearRNAs and ribosomal RNAs. Crm1 binds its cargo in the nucleus in thepresence of the GTP-bound form of the Ran GTPase. After nuclear export,hydrolysis of the bound GTP to GDP causes a conformational shift thatinduces cytoplasmic cargo release, thus providing the directionality ofthis export pathway. Crm1 also interacts with components of the NPC, theportal used for all nucleocytoplasmic transport, and this interaction isessential for Crm1-mediated nuclear RNA export.

The DDX3 Family of Cellular RNA Helicases.

Recently, the DEAD-box RNA helicase DDX3 was identified as an essentialcofactor for Rev/RRE-mediated HIV RNA-export (Yedavalli et al., 2004).RNA helicases from the DEAD-box family are found in almost all organismsand have important roles in RNA metabolism. They are associated withmany processes ranging from RNA synthesis to RNA degradation. DEAD-boxproteins use the energy from ATP hydrolysis to rearrange inter- orintra-molecular RNA structures or dissociate RNA-protein complexes.Human DEAD-box family includes 36 members. The majority of DEAD-boxfamily members have demonstrated functions in ribosome biogenesis andtranslation initiation. In addition to a function in RNA metabolism, twoother functional features appear to be present in this gene family. Thefirst feature is dysregulation in cancer, which occurs in the form ofinvolvement in recurrent chromosomal translocations (DDX6, DDX10) oroverexpression (DDX1, DDX6, DDX4). The second feature is the involvementof DDX members in tissue-organ differentiation (DDX4 in germ celldevelopment, DDX5 in organ differentiation, DDX25 in spermatogenesis,and DDX41 in visual system development). Therefore, putative RNAhelicases may have a function in differentiation, possibly by theireffect on the expression of critical differentiation genes.

The Human Cellular RNA Helicase DDX3/HIV-1 Rev Axis.

DDX3 expression was found to be induced in HIV-1 infected cells by theviral transcriptional activator Tat, but it apparently plays no role inHIV-1 transcription. Instead, DDX3 was shown to be an RNA-dependentATPase/helicase which functions in the Rev-RRE/CRM1 pathway for theexport of unspliced/partially spliced HIV-1 transcripts. DDX3 is anucleo-cytoplasmic shuttling protein that binds Crm1 and associates tothe cytoplasmic side of nuclear pores. Its enzymatic activity, as wellas its physical interaction with Crm1 is necessary for Rev/RRE mediatednuclear export of viral RNAs. However, the molecular details of itsrole(s) in this pathway are yet to be elucidated.

DDX3 and HBV/HCV Infections

A significant downregulation of DDX3 expression is found inhepatocellular carcinoma (HCCs) from hepatitis B virus (HBV)-positivepatients, but not from HCV-positive ones, compared to the correspondingnontumor tissues. The expression of DDX3 is differentially regulated bythe gender and, moreover, there is a tendency that the downregulation ofDDX3 expression in HCCs is more frequent in males than in females.Genetic knockdown of DDX3 with small interfering RNAs (siRNA) in anontransformed mouse fibroblast cell line, NIH-3T3, results in apremature entry to S phase and an enhancement of cell growth. Thisenhanced cell cycle progression is linked to the upregulation of cyclinD1 and the downregulation of p21 (WAF1) in the DDX3 knockdown cells. Inaddition, constitutive reduction of DDX3 expression increases theresistance of NIH-3T3 cells to serum depletion-induced apoptosis andenhances the ras-induced anchorage-independent growth, indicating theinvolvement of DDX3 in cell growth control. These suggest that thederegulation of DDX3, a DEAD box RNA helicase with cellgrowth-regulatory functions, is involved in HBV- and HCV-associatedpathogenesis. Owsianka and Patel (1999) have shown that DDX3 interactspecifically with hepatitis C virus (HCV) core protein and thus resultedin a change of its intracellular location. Huang et al. (2004) havedemonstrated that the mRNA expression of DDX3 is up-regulated inhepatocellular carcinoma (HCC). Since many lines of evidence indicatethat HCV core protein is the oncogenic agent that activates theneoplastic transformation pathways in HCC, the overexpression of DDX3 inHCC tissue could play a role in the downstream transformation pathway orin synergy to the transformation capability of HCV core protein in HCC.

DDX3 and Cancers

Chao et al. (2006) showed that the subcellular localization of DDX3 isalterated in cutaneous squamous cell carcinoma (SCC).

In 2008 Botlagunta et al. (2008) using immortalized breast cell linesand breast cancer cells, showed that DDX3 expression correlates with anaggressive tumoral phenotype. The human breast cell line, MCF 10A, wascharacterized for the gene expression pattern. Of the differential genesexpressed, it was found consistent activation of DDX3, a member of theDEAD box RNA helicase family. Overexpression of DDX3 in MCF 10A cellsinduced an epithelial-mesenchymal-like transformation, exhibitedincreased motility and invasive properties, and formed colonies insoft-agar assays. Besides the altered phenotype, MCF 10A-DDX3 cellsrepressed E-cadherin expression as demonstrated by both immunoblots andby E-cadherin promoter-reporter assays. In addition, an in vivoassociation of DDX3 and the E-cadherin promoter was demonstrated bychromatin immunoprecipitation assays. Collectively, these resultsdemonstrate that the activation of DDX3 by BPDE, can promote growth,proliferation and neoplastic transformation of breast epithelial cells.It is possible that the regulatory mechanisms of DDX3 in various celltypes are different depending upon the presence of appropriate cofactorand/or signaling pathways

As indicated above, current pharmacological therapies against HIV-1infections are based on multiple drug combinations. Most used andcornerstone drugs act upon viral enzymes: reverse transcriptase (RT),protease (PR), integrase (IN). In addition, one class of drugs inhibitsHIV entry in cells by competing for the recepetor/coreceptor usage.While drugs directed against RT and PR are widely used, their efficacyis hampered by mutations in the target enzymes, leading invariably todrug resistance and chemotherapy failure. The protein DDX3 has beenshown to 1) be an essential cofactor for the replication of the HIV-1and HCV viruses; 2) be involved in the proliferation of cancer cells.The DDX3-inhibitors are therefore considered as potential agents notonly in the treatment of HIV-1 infections, but also for other virusessuch as HCV, as well as in the treatment of various kinds of cancer,such as hepatocellular carcinoma.

The combination of DDX3-inhibitors to the existing antiviral andanticancer therapy would also improve the outcome of the treatment.

No inhibitors of DEAD-box RNA helicases DDX3 have been described so-far.A compound has been recently published as a DDX3 inhibitor (Yedavalli,V. S. R. K. et al. J. Med. Chem. 2008, 51, 5043-5051). However, directinhibition of RNA helicases has not been proven.

Maga et al. (J. Med. Chem. 2008, 51, 6635-6638) disclose areceptor-based Pharmacophore Models of the ATP-binding site to be usedfor the identification of DDX3 inhibitors. The three dimensionalarrangements of the functional groups of an inhibitor described by thePharmacophoric Models (essential for the effective binding to DDX3) hasbeen used for a three-dimensional (3D) database search.

The present invention describes compounds with cellular DDX3 inhibitoryactivity and their use in the treatment of viral and neoplasticdiseases. A method for the identification of such inhibitors, based onan homology model of the closed conformation of DDX3 to locate theRNA-binding site and Virtual Docking protocol is disclosed. Thesynthesis of the compounds is also provided.

The invention illustrate a novel approach to treat HIV/AIDS, namelytargeting a cellular enzyme (the DEAD-box RNA helicases DDX3) which hasbeen recognized as a co-factor for HIV replication, thus rendering theinfected cell an unfavorable environment for viral replication. Theadvantage of such approach is ideally represented by the possibility toovercome the drug resistance problem connected to common anti-HIV drugs,since cellular enzymes do not have the high mutation rates typical ofviral enzymes.

SUMMARY OF THE INVENTION

The present invention describes compounds able to suppress the enzymaticfunctions of the cellular protein DDX3 (Dead-box polypeptide 3; Ref.Seq. NP 001347), namely: ATP hydrolysis (ATPase) and/or DNA/RNAunwinding (helicase).

The compounds presented in this invention (Formula 1-4) surprisinglyshowed:

1) the ability to selectively suppress the enzymatic activity of DDX3 invitro;2) the ability to suppress HIV-1 replication in infected cells;3) the ability to suppress proliferation of tumor cell lines.

These experimental findings make the new compounds useful as bothantiviral and anticancer therapy.

It is therefore an object of the invention a compound of formula 1, 2, 3or 4 for use as a treatment of a pathology modulated by DDX3 activityand/or expression:

wherein:Z represents CH₂ or S;X and Y represent independently O or S;n is comprised between 0 and 4;B is absent or represents

q is comprised between 0 and 2 and R₂′ represents H, —(CH₂)_(w′)—OH,—(CH₂)_(w′)—NH₂, w′ is an integer from 1 to 3; B is also C═O;R₁, R₂, R₃ are each independently selected from the group of: H, alinear or branched alkyl group comprising 1 to 6 carbon atoms,unsubstituted or substituted phenyl radical, an unsubstituted orsubstituted phenylalkenyl radical, an unsubstituted or substitutedphenyalkynyl radical, an unsubstituted or substituted biphenylalkylradical, an unsubstituted or substituted heterocyclic radical, anunsubstituted or substituted polycyclic radical, an unsubstituted orsubstituted alicyclic radical or a radical of the formula(R₁a-)_(m)(L-)_(p)R₁b-, wherein R₁a and R₁b may be the same or differentand represent an unsubstituted or substituted heterocyclic radical or anunsubstituted or substituted phenyl radical, R₁a also represents anunsubstituted or substituted polycyclic radical and L represents adivalent linking moiety selected from the group consisting of a valencebond, —(CH₂)_(q)—, —HC═CH—, —C≡C—, —C(═O)—, —O—, —S—, —S(═O)—, —S(═O)₂—,—NHCONH— or NR₁c, R₁c being hydrogen or alkyl, m and p are eachindependently 0 or 1, and q is an integer from 1 to 3;R₂ and R₃ together optionally form a cycloalkyl, cycloalkenyl,non-aromatic heterocyclic, or fused or polycyclic ring, 2-oxindolewherein said cycloalkyl, cycloalkenyl, non-aromatic heterocyclic andfused or polycyclic ring are optionally substituted with one or moresubstituents selected from the groups above described. Examples ofsuitable fused or polycyclic ring are substituted or unsubstituted2-oxindoles; substituted or unsubstituted 1H-indene-1,3-dioneswherein the heterocyclic radical is selected from the group consistingof morpholine, thiomorpholine, piperidine, piperazine, pyrrolidine,furan, thiophene, oxazole, oxadiazole, isoxazole, pyridine, 1,3-oxathiolane, thiazole, isothiazole, thiadiazole, imidazole, pyrrole, tetrazoleor triazine;wherein the polycyclic radical is selected from the group consistingbenzofuran, isobenzofuran, benzothiophene, isobenzothiophene,benzoxazole, indole, 2-isoindole, 2-oxindole, 2-methylindole,benzopyrazole, quinoline, isoquinoline, tetrahydroquinoline,1,3-benzodioxole, 1,2-benzodiazine, 1,3-benzodiazine,1,2,3-benzotriazole, benzothiazole, benzimidazole, 1,2,3-benzotriazine,1,2,4-benzotriazine, naphtalene, antracene or fluorene; wherein thealicyclic radical preferably comprises 5 to 8 carbon atoms. Examples ofsuitable cycloalkyls are cyclopentyl, cyclohexyl, methylcyclohexyl andnorbornyl.wherein the heterocyclic radical substituents, the polycyclic radicalsubstituents and the alicyclic radical substituents being at least oneselected from the group consisting of straight or branched chain,saturated or unsaturated aliphatic group having 1-6 carbon atoms,halogen, perhaloalkyl, monohaloalkyl, dihaloalkyl, alkoxy, acyl,acyloxy, acyloxyalkyl, phenylalkoxy, hydroxy, hydroxyalkyl, thio,alkylthio, nitro, carboxy, carbalkoxy;wherein the phenyl radical substituents, the phenylalkenyl radicalsubstituents, the phenylalkynyl radical substituents or thebiphenylalkyl radical substituents are selected from the groupconsisting of a straight or branched chain, saturated or unsaturatedaliphatic group having 1-6 carbon atoms, halogen, nitro, carboxy,carboxy alkyl, alkoxy, hydroxy, hydroxyalkyl, perhaloalkoxy, acyl,acyloxy, acyloxyalkyl, cyano, carbalkoxy, thio, alkylhio, alkylsulfinyl,alkylsulfonyl, amino, alkylamino, dialkylamino, aminoalkyl,alkylaminoalkyl, dialkylaminoalkyl, sulfonamido, carboxamido,alkanoylamino;W is absent or represents independently O, S, NH, NHCH₂ or N—R₅ whereinR₅ is a linear or branched alkyl group comprising 1 to 6 carbon atoms;A is absent or represents CONH, NHCO, NHCONH;R₄ represents H, unsubstituted or substituted alkyl from 1 to 6 carbonatoms, unsubstituted or substituted alkenyl, unsubstituted orsubstituted alkynyl, halogen, haloalkyl, COOH, OCH₃, NO₂, NH₂, CN, OZ′or SZ′ where Z′ is H, or unsubstituted or substituted alkyl from 1 to 6carbon atoms;with the provisio that the compounds indicated below are not comprised

Preferably, the compound has formula 1 or 3 wherein W is absent orindependently selected from NH, NHCH₂ or N—R₅ wherein R₅ ethyl; R₁ isindependently selected from the group of ethyl, heterocyclic radical,unsubstituted or substituted phenyl radical and polycyclic radical; R₂is selected from the group of unsubstituted or substituted phenylradical, heterocyclic radical or polycyclic radical when R₃═H or Me;alternatively, R₂ and

R₃ together form a 2-oxindole.

Still preferably, the compound is the compound 11d, 14f, 14g, 15h, 15k,38, FE56, FE56M, FE56F, FE56N, FE56AN or 22.

In a preferred embodiment, the compound has formula 2 wherein Z=S; Y=S;X=O; n=2;

or C═O; q=0; R₂′=H; R₁ is independently selected from the group ofsubstituted phenyl radical or polycyclic radical

Still preferably, the compound is the compound 35b, 35c, 35f, FE-70,FE-77, FE-69, FE-74.

Preferably, the compound has formula 4 wherein R₂, R₃ are independentlyselected from the group of H, unsubstituted or substituted phenylradical; R₄═H, unsubstituted or substituted alkyl from 1 to 6 carbonatoms, COOH, OCH₃, NO₂, NH₂; A is absent or represents CONH, NHCO,NHCONH.

Still preferably, the compound is the compound EI-01, EI-01A, EI-01B,25, 26, 27, 29, 30, 31.

Preferably the compound is an inhibitor of the human DEAD-box RNAhelicases DDX3.

Still preferably the compound is an inhibitor of ATPase and/or helicaseof the human DEAD-box RNA helicases DDX3.

In a preferred embodiment the pathology modulated by DDX3 activityand/or expression is an infection or a hyperproliferative disease.Preferably, the infection is a viral infection. Still preferably, theviral infection is caused by HIV, HBV, HCV or poxviruses. Morepreferably it is caused by HIV-1.

In a preferred embodiment the hyperproliferative disease is a tumor.Preferably, the tumour is selected from the group of: hepatocellularcarcinoma, cervical cancer, breast cancer, lymphomas, leukemias.

It is a further object of the invention a pharmaceutical compositioncomprising the compound as defined above, or a pharmaceuticallyacceptable salt, solvate, or hydrate thereof and pharmaceuticallyacceptable excipients for use as a treatment of a pathology modulated byDDX3 activity and/or expression.

In the present invention a pathology modulated by DDX3 activity and/orexpression is defined as a pathology that can be induced, triggered orenhanced by DDX3 protein. The activity of DDX3 can be measured bytechniques known in the art for instance by measuring the enzymaticactivity of the protein (ATPase or helicase activity). The expression ofDDX3 is also measured by commonly used methods in the art. The compoundsof the present invention are particularly suitable for the treatment ofpatient that are resistant to at least one currently used treatment forHIV infection. For instance, patient resistant to RT inhibitors, PRinhibitors and/or IN inhibitors.

In the present invention the compounds as defined above and suitableexcipients and/or diluents may be administered in combination withpharmaceutical compositions of approved drugs for the treatment of theHIV-1 infections as part of highly active antiretroviral therapy(HAART).

The pharmaceutical composition of the invention may comprise acombination of at least two of the compounds of the invention or apharmaceutically acceptable salt thereof, and suitable excipients and/ordiluents and may be also administered in combination with pharmaceuticalcompositions of approved drugs for the treatment of the HCV infectionsas part of combinatorial multidrug anti-HCV therapy.

The pharmaceutical composition of the invention may comprise acombination of at least two of the compounds of the invention or apharmaceutically acceptable salt thereof, and suitable excipients and/ordiluents and may be also administered in combination with pharmaceuticalcompositions of approved drugs for the treatment of cancers as part ofcombinatorial multidrug cancer therapy.

Preferably the pharmaceutical composition comprising at least one or twoof the compounds of the invention together with at least one approvedcompound for the treatment of HIV-1 infections are in the sameformulation or a pharmaceutically acceptable salt thereof, and suitableexcipients and/or diluents to be administered as such.

In the present invention the compounds of the invention or their saltsmay be administered as pure or as pharmaceutical formulations, i.e.suitable for parenteral, oral, or rectal administrations. Each of saidformulations may contain excipients and/or fillers and/or additivesand/or binders, coatings and/or suspending agents and/or emulsifyingagents, preserving and/or control release agents, suitable for theselected pharmaceutical form.

It is a further object of the invention a method for inhibiting thehuman DEAD-box RNA helicases DDX3 comprising contacting the compound ofthe invention or the composition as defined above with human DDX3,thereby inhibiting the activity of DDX3.

It is a further object of the invention a method for treating a viraland/or a hyperproliferative disease in a cell, comprising contacting thecell with the compound or the composition of the invention.

It is a further object of the invention a process for the preparation ofthe compound as defined above.

It is a further object of the invention a method for identifying acompound endowed with helicase inhibitory activity against the humanDEAD-box RNA helicases DDX3 comprising using at least a portion of thehomology model (namely the RNA binding site) of the close conformationof DDX3 as defined in Appendix I and FIG. 3.

Preferably, the method comprises:

(a) Providing a homology model of the close conformation of DDX3 asdefined in Appendix I;(b) providing a candidate compound;(c) evaluating the level of binding of the candidate compound to theRNA-binding site of the human DEAD-box RNA helicases DDX3, wherein if asufficient level of binding is found, then the compound is identified.

Preferably the candidate compound is selected from a library ofcompounds, selected from a from a database, is provided computationally,is designed de novo or is designed from a known DDX3 inhibitor.

Still preferably the sufficient level of binding is indicated by acalculated binding energy defined by a Chemscore value of at least 25.

It is a further object of the invention a compound identified by themethod as described above.

Preferably the compound has the formula 4 as defined above.

It is a further object of the invention a composition comprising thecompound identified by the method as described above or apharmaceutically acceptable salt, solvate, or hydrate thereof andpharmaceutically acceptable excipients for use as a treatment of apathology modulated by DDX3 activity and/or expression.

It is a further object of the invention a computer for producing athree-dimensional representation of the close conformation of DDX3wherein said computer comprises:

(a) a computer-readable data storage medium comprising a data storagematerial encoded with computer-readable data, wherein said datacomprises the structure co-ordinates of the close conformation of DDX3of Appendix 1;(b) a working memory for storing instructions for processing saidcomputer-readable data;(c) a central-processing unit coupled to said working memory and to saidcomputer-readable data storage medium for processing saidcomputer-machine readable data into said three-dimensionalrepresentation; and(d) a display coupled to said central-processing unit for displayingsaid three-dimensional representation.

It is a further object of the invention a machine-readable data storagemedium comprising a data storage material encoded with machine readabledata, wherein the data is defined by at least a portion of the structureco-ordinates of the close conformation of DDX3 of Appendix 1.

It is a further object of the invention the use of the computer or themachine readable data storage medium as defined above to predict thestructure and/or function of potential modulators of DDX3.

The foregoing only summarizes certain aspects of the invention and isnot intended to be limiting in nature. These and other aspects of theinvention will be further elucidated in the following description andexamples. The descriptions in the present invention are provided only asexamples and should not be understood to be limiting on the claims.Based on the description, a person of ordinary skill in the art couldmake modifications and changes to the preferred embodiments, which doesnot depart from the scope of the present invention.

The invention will be now illustrated by means of non limiting examplesreferring to the following figures

FIG. 1. A) Antiviral activity (expressed as % of viral load with respectto the control) of compounds FE56 and FE66 at 0.3 μM and 3 μM dosesagainst single round HIV-1 replication in HeLaCD4+ cells infected with awild type HIV-1 strain. Measurements were performed at 72 h postinfection. B) Antiviral activity of compounds FE15 and FE66 on HIV-1replication in phytohemagglutinin-stimulated peripheral bloodmononuclear cells (PBMCs) transfected with HeLa CD4⁺-cell culturesupernatants containing wild type HIV. Compounds were tested at 50 μM(FE15) and 5 μM (FE66). The HIV-1 RNA was quantified in the cell culturesupernatant after 3, and 5 days of incubation. Results are expressed asHIV RNA copies/ml. Control (white bars).

FIG. 2. Antiviral activity of DDX3 inhibitors. A) Comparison of theantiviral activity (expressed as % of viral RNA with respect to thecontrol) on infected PBMCs of a fixed dose of selected inhibitors.Measurements were performed at 72 h post infection. Values are the meansof three independent replicates. Error bars are ±SD. White bars: controlwithout drugs; dark grey bar: positive control with AZT (0.01 μM); blackbar: first generation inhibitor FE15 (50 μM); light grey bars: secondgeneration DDX3 inhibitors FE66, 11d and 38 (3 μM). B) Dose-responsecurves for the inhibiton of HIV-1 replication (expressed as % of viralRNA with respect to the control) in infected PBMCs by FE15 (circles) and38 (triangles). Measurements were performed at 72 h post infection.Values are the means of three independent replicates. Error bars are±SD.

FIG. 3. Schematic representation of in silico DDX3-closed modelpreparation.

FIG. 4. Schematic representation of in silico screening protocol(virtual docking) for the discovery of DDX3 inhibitors targeting theATP- and/or the RNA-binding site.

DETAILED DESCRIPTION OF THE INVENTION Material and Methods Synthesis

General. All commercially available chemicals were used as purchased.CH₃CN was dried over calcium hydride, tBuOH was dried over Mg/I₂, CH₂Cl₂was dried over sodium hydride and THF and dioxane were dried overNa/benzophenone prior to use while DMF was bought already anhydrousAnhydrous reactions were run under a positive pressure of dry N₂ orargon. IR spectra were recorded on a Perkin-Elmer BX FTIR system, usingKBr pellets. TLC was carried out using Merck TLC plates silica gel 60F254. Chromatographic purifications were performed on columns packedwith Merk 60 silica gel, 23-400 mesh, for flash technique. ¹H-NMR and¹³C-NMR spectra were recorded at 400 MHz on a Brucker Avance DPX400, at300 MHz on a Varian VXR-300 and at 200 MHz on a Bruker AC200Fspectrometer. Chemical shifts are reported relative to tetramethylsilaneat 0.00 ppm. Elemental analyses (C, H, N) were performed in-house usinga Perkin-Elmer Elemental Analyzer 240C. Melting points were taken usinga Gallenkamp melting point apparatus and are uncorrected. Mass spectra(MS) data were obtained using an Agilent 1100 LC/MSD VL system (G1946C)with a 0.4 mL/min flow rate using a binary solvent system of 95:5 methylalcohol/water. UV detection was monitored at 254 nm. Mass spectra wereacquired in positive and negative mode scanning over the mass range.

Microwave Irradiation Experiments. Microwave irradiation experimentswere conducted using a CEM Discover Synthesis Unit (CEM Corp., Matthews,N.C.). The machine consists of a continuous focused microwave powerdelivery system with operator-selectable power output from 0 to 300 W.The temperature of the contents of the vessels was monitored using acalibrate infrared temperature control mounted under the reactionvessel. All the experiments were performed using a stirring optionwhereby the contents of the vessel are stirred by means of rotatingmagnetic plate located below the floor of the microwave cavity and aTeflon-coated magnetic stir bar in the vessel.

Biology Enzymatic Assays Human DDX3 ATPase Activity Assay

ATPase activity was tested with a luciferase-based luminescence assay(Easylite-Kinase, Perkin Elmer) on 96 wells microtiter plates. Briefly,recombinant purified human DDX3 (50-100 ng) was incubated in a 15 μLtotal reaction volume with reaction buffer (25 mM TrisHCl pH 7.5, 5 mMMgCl₂), in the presence of increasing amounts of ATP and/or differentcombinations of ATP and the inhibitor to be tested. Reference curves inthe absence of inhibitor (giving the 100% of enzymatic activity) and inthe absence of enzyme (giving the baseline), were also included in eachexperiment. Reading was performed with a Microbeta Trilux (Perkin Elmer)luminometer, according to the manufacturer's protocol.

Human DDX3 Helicase Activity Assay

The helicase activity of DDX3 wt and mutant forms was monitored bymeasuring the conversion of a double stranded (ds) DNA or RNA (labelledat the 5′-end of one strand with a 6-FAM fluorescent group or P³²,respectively) into single stranded (ss) nucleic acid. Reactions wereperformed in 50 mM TrisHCl pH 7.5, 1 mM DTT, 0.2 mg/ml BSA, 5% glyceroland 100 μM ATP, 10 mM MgCl₂ at 37° C. degrees for 10′ and stopped byadding EDTA 50 mM pH 8. Products were separated through non-denaturating8% PAGE at 5 W for 2 hours in TBE buffer at 4° C. Substrates andproducts were quantified by laser scanning densitometry (Thyphoon-TRIO,GE Healthcare).

Kinetic Analysis

ATPase reactions were performed as described, in the presence ofincreasing amounts of inhibitor and variable ATP concentrations.Variations of the initial velocities of the reaction as a function ofATP concentrations in the absence or presence of 4 were analyzed withthe equation:

k _(cat) ·E ₀/(1+(K _(S) /[ATP]))  Eq. (1)

where k_(at) is the reaction rate, E₀ is the input enzyme concentration,[ATP] is the variable substrate concentration, K_(S) is the apparentaffinity for the substrate. K_(S)=K_(m) in the absence of the inhibitor,whereas K_(S)=K_(m(app)) in the presence of the inhibitor.

Variation of the % inhibition as a function of compound FE15 atdifferent ATP concentrations were fitted to the equation for cooperativebinding:

V _(max) ·[I] ^(n)/(K _(i(app)) +[I] ^(n))  Eq. (2)

where V_(max) is the apparent maximal rate of the reaction in theabsence of the inhibitor, [I] is the variable inhibitor concentration, nis the cooperativity index and K_(i(app)) is the apparent inhibitionconstant. Comparatively, fitting was done with the same Eq. (2) where nwas kept fixed at the value of 1 (non-cooperativity hypothesis). F testwas used to compare the two fittings and p value was calculated.

The variation of the K_(m(app)) as a function of the inhibitorconcentration was fitted to the equation:

K _(m(app)) =K _(m)/(1+([I] ^(n) /K _(i)))  Eq. (3)

The variation of the K_(i(app)) as a function of the ATP substrateconcentration was fitted to the equation:

K _(i(app)) =K _(i)·(1+(K _(m) /[ATP])  Eq. (4)

All values used are the means of at least three independent experiments.

Proteins

Human recombinant DDX3 was cloned, expressed and purified as described(Franca et al. Proteins 2007, 67, 1128-37).

Cell Viability Assays

Cell viability in the presence of the compounds has been determined bystandard MTT assays.

Antiviral Assays

The susceptibilities of HIV-1 recombinant strains to drugs was performedas follow.

In detail, 0.5 μg of each HIV-1 plasmid construct was transfected intoCD4 HeLa cells by using the lipofectin reagent, according to therecommendations of the manufacturer (Invitrogen, Groningen, TheNetherlands). After 3 days of incubation at 37° C., the cellsupernatants, which contained reconstituted viable recombinant viruses,were collected. Quantification of the newly produced recombinant strainswas obtained by determination of the HIV RNA copy number in the cellculture supernatants. Successively, 10 ml of transfected HeLa CD4⁺-cellculture supernatants containing wild-type, and mutated recombinant HIVstrain RNA per ml, respectively, was used to infect aliquots of 10×10⁶phytohemagglutinin-stimulated peripheral blood mononuclear cells (PBMCs)from HIV-seronegative blood donors. After 4 h of incubation,supernatants were removed and infected PBMCs were incubated at 37° C. in10 ml of RPMI 1640 medium (Eurobio, Les Ulis Cedex B, France)supplemented with 20% fetal calf serum (Life Technologies, Ltd.,Paisley, Scotland), 2 mM l-glutamine, 100 U of penicillin per ml, 100 μgof streptomycin per ml, 10% interleukin-2 (ZeptoMetrix Co., Buffalo,N.Y.), 5 μg of hydrocortisone (Sigma Chemical Co.) per ml and withfourfold dilutions of antiretroviral drugs. No-drug controls for eachdrug dilution were included in each assay. After 3, 5 and 7 days ofincubation the HIV-1 RNA in the cell culture supernatant was quantified.Recombinant HIV-1 strains from treatment-naive patients and multidrugresistance-associated changes were assayed in parallel. The degree ofinhibition of viral replication was measured by determining the HIV-1RNA level in the supernatants of cell cultures and was expressed as thefold increase in the 50% inhibitory concentrations (IC₅₀s) for resistantrecombinant HIV-1 variants compared with the IC₅₀s for the wild-typerecombinant variant. Each test was performed in triplicate.

Modelling Closed Conformation of DDX3

The DDX3X(V168-G582) domain 2 has to rotate approximately 180° relativeto domain 1 to obtain the closed conformation of the protein requiredfor RNA binding. This rearrangement would bring positively chargedpatches on the solvent-exposed surface of domain 2 into closer proximitywith positively charged surfaces on domain 1, thus forming theRNA-binding site of the protein.

A comparison of the closed structure of the VASA protein in complex withpoly(U) with a modeled closed structure of the DDX3X(V168-G582) proteinshow that all amino acid residues that are involved in interaction withthe RNA in the VASA-structure are present in the DDX3X(V168-G582)structure at corresponding positions. This indicates, as expected, thatthese residues are involved in RNA binding in both proteins, and thatthe RNA binding mode in this area should be very similar.

The present homology model has been built as follows: the “closed”structure was built by alignment of the individual domains on therespective domains of the protein eIF4A (eukaryotic translationinitiation factor) which is in a closed conformation (pdb entry 2J0S,homology 37%) and final optimization of the resulting structure [RMS 1.2Å]. 2J0S is cocrystallized with PolyU and this allowed the authors toimmediately identify the binding site of nucleic acid for the authors′protein.

The alignment has been performend using Pymol alignement function. Thestructure obtained has been used as target for the authors' virtualdocking studies. Protein Preparation Wizard procedure was used to obtaina satisfactory starting structure for docking studies. This facility isdesigned to ensure chemical correctness and to optimize the proteinstructure for further analysis. The process adds hydrogens, neutralizesappropriate amino acid chains, and relieves steric clashes. Inparticular, it performs a series of restrained, partial minimizations onthe cocrystallized structure, each of which employs a limited number ofminimization steps. It is not intended to minimize the systemcompletely. In the present invention, the minimization (OPLS 2001 forcefield) was stopped when rmsd of the nonhydrogen atoms reached 0.30 Å.The final homology model is reported in Appendix I.

APPENDIX I Structure coordinates of the Homology Model of DDX3 in theclosed conformation reported in “PDB format” (for further detail seehttp://www.wwpdb.org/docs.html) ATOM 1 N MET A 167 19.061 73.704 3.3131.00 0.00 N1+ ATOM 2 CA MET A 167 18.817 74.581 2.164 1.00 0.00 C ATOM 3C MET A 167 20.082 74.562 1.310 1.00 0.00 C ATOM 4 O MET A 167 20.14073.825 0.328 1.00 0.00 O ATOM 5 CB MET A 167 18.358 75.990 2.588 1.000.00 C ATOM 6 CG MET A 167 18.124 76.936 1.403 1.00 0.00 C ATOM 7 SD META 167 16.981 76.327 0.132 1.00 0.00 S ATOM 8 CE MET A 167 17.039 77.716−1.029 1.00 0.00 C ATOM 9 1H MET A 167 18.244 73.689 3.906 1.00 0.00 HATOM 10 2H MET A 167 19.258 72.769 2.988 1.00 0.00 H ATOM 11 3H MET A167 19.851 74.050 3.839 1.00 0.00 H ATOM 12 HA MET A 167 17.899 74.2751.661 1.00 0.00 H ATOM 13 1HB MET A 167 17.421 75.917 3.139 1.00 0.00 HATOM 14 2HB MET A 167 19.118 76.443 3.224 1.00 0.00 H ATOM 15 1HG MET A167 17.709 77.877 1.765 1.00 0.00 H ATOM 16 2HG MET A 167 19.071 77.1280.898 1.00 0.00 H ATOM 17 1HE MET A 167 16.388 77.508 −1.878 1.00 0.00 HATOM 18 2HE MET A 167 16.703 78.624 −0.528 1.00 0.00 H ATOM 19 3HE MET A167 18.061 77.854 −1.381 1.00 0.00 H ATOM 20 N VAL A 168 21.104 75.3151.711 1.00 0.00 N ATOM 21 CA VAL A 168 22.421 75.342 1.104 1.00 0.00 CATOM 22 C VAL A 168 23.409 75.495 2.265 1.00 0.00 C ATOM 23 O VAL A 16823.614 76.603 2.758 1.00 0.00 O ATOM 24 CB VAL A 168 22.534 76.495 0.0841.00 0.00 C ATOM 25 CG1 VAL A 168 23.951 76.561 −0.505 1.00 0.00 C ATOM26 CG2 VAL A 168 21.550 76.321 −1.082 1.00 0.00 C ATOM 27 H VAL A 16820.995 75.934 2.501 1.00 0.00 H ATOM 28 HA VAL A 168 22.578 74.427 0.5321.00 0.00 H ATOM 29 HB VAL A 168 22.313 77.441 0.579 1.00 0.00 H ATOM 301HG1 VAL A 168 24.009 77.381 −1.221 1.00 0.00 H ATOM 31 2HG1 VAL A 16824.671 76.728 0.297 1.00 0.00 H ATOM 32 3HG1 VAL A 168 24.180 75.622−1.009 1.00 0.00 H ATOM 33 1HG2 VAL A 168 21.660 77.153 −1.778 1.00 0.00H ATOM 34 2HG2 VAL A 168 21.761 75.385 −1.599 1.00 0.00 H ATOM 35 3HG2VAL A 168 20.530 76.301 −0.698 1.00 0.00 H ATOM 36 N GLU A 169 24.02974.393 2.689 1.00 0.00 N ATOM 37 CA GLU A 169 24.873 74.349 3.873 1.000.00 C ATOM 38 C GLU A 169 26.127 73.524 3.555 1.00 0.00 C ATOM 39 O GLUA 169 26.083 72.635 2.703 1.00 0.00 O ATOM 40 CB GLU A 169 24.099 73.7545.066 1.00 0.00 C ATOM 41 CG GLU A 169 22.968 74.659 5.598 1.00 0.00 CATOM 42 CD GLU A 169 21.610 74.412 4.957 1.00 0.00 C ATOM 43 OE1 GLU A169 21.021 75.337 4.368 1.00 0.00 O ATOM 44 OE2 GLU A 169 21.080 73.2875.025 1.00 0.00 O1− ATOM 45 H GLU A 169 23.924 73.527 2.179 1.00 0.00 HATOM 46 HA GLU A 169 25.124 75.364 4.179 1.00 0.00 H ATOM 47 1HB GLU A169 23.641 72.810 4.769 1.00 0.00 H ATOM 48 2HB GLU A 169 24.786 73.5795.894 1.00 0.00 H ATOM 49 1HG GLU A 169 22.847 74.498 6.670 1.00 0.00 HATOM 50 2HG GLU A 169 23.220 75.703 5.414 1.00 0.00 H ATOM 51 N ALA A170 27.248 73.811 4.225 1.00 0.00 N ATOM 52 CA ALA A 170 28.504 73.0824.115 1.00 0.00 C ATOM 53 C ALA A 170 29.361 73.470 5.323 1.00 0.00 CATOM 54 O ALA A 170 30.368 74.166 5.200 1.00 0.00 O ATOM 55 CB ALA A 17029.202 73.423 2.793 1.00 0.00 C ATOM 56 H ALA A 170 27.266 74.589 4.8681.00 0.00 H ATOM 57 HA ALA A 170 28.302 72.011 4.085 1.00 0.00 H ATOM 581HB ALA A 170 30.139 72.872 2.723 1.00 0.00 H ATOM 59 2HB ALA A 17028.556 73.148 1.959 1.00 0.00 H ATOM 60 3HB ALA A 170 29.406 74.4932.755 1.00 0.00 H ATOM 61 N THR A 171 28.932 73.047 6.506 1.00 0.00 NATOM 62 CA THR A 171 29.159 73.776 7.735 1.00 0.00 C ATOM 63 C THR A 17129.325 72.781 8.891 1.00 0.00 C ATOM 64 O THR A 171 28.515 71.871 9.0581.00 0.00 O ATOM 65 CB THR A 171 27.929 74.681 7.966 1.00 0.00 C ATOM 66CG2 THR A 171 28.219 75.769 9.004 1.00 0.00 C ATOM 67 OG1 THR A 17127.509 75.308 6.760 1.00 0.00 O ATOM 68 H THR A 171 28.420 72.179 6.5771.00 0.00 H ATOM 69 HA THR A 171 30.062 74.379 7.639 1.00 0.00 H ATOM 70HB THR A 171 27.087 74.073 8.298 1.00 0.00 H ATOM 71 1HG2 THR A 17127.331 76.387 9.141 1.00 0.00 H ATOM 72 2HG2 THR A 171 28.487 75.3049.952 1.00 0.00 H ATOM 73 3HG2 THR A 171 29.044 76.391 8.658 1.00 0.00 HATOM 74 HG1 THR A 171 26.745 75.861 6.936 1.00 0.00 H ATOM 75 N GLY A172 30.358 72.950 9.712 1.00 0.00 N ATOM 76 CA GLY A 172 30.566 72.16610.916 1.00 0.00 C ATOM 77 C GLY A 172 31.878 72.623 11.544 1.00 0.00 CATOM 78 O GLY A 172 32.577 73.457 10.963 1.00 0.00 O ATOM 79 H GLY A 17231.052 73.656 9.513 1.00 0.00 H ATOM 80 1HA GLY A 172 29.738 72.33011.605 1.00 0.00 H ATOM 81 2HA GLY A 172 30.617 71.108 10.657 1.00 0.00H ATOM 82 N ASN A 173 32.239 72.088 12.711 1.00 0.00 N ATOM 83 CA ASN A173 33.562 72.353 13.261 1.00 0.00 C ATOM 84 C ASN A 173 34.580 71.73512.309 1.00 0.00 C ATOM 85 O ASN A 173 34.499 70.537 12.047 1.00 0.00 OATOM 86 CB ASN A 173 33.737 71.708 14.638 1.00 0.00 C ATOM 87 CG ASN A173 35.208 71.734 15.053 1.00 0.00 C ATOM 88 ND2 ASN A 173 35.749 70.63815.562 1.00 0.00 N ATOM 89 OD1 ASN A 173 35.893 72.734 14.856 1.00 0.00O ATOM 90 H ASN A 173 31.595 71.498 13.217 1.00 0.00 H ATOM 91 HA ASN A173 33.726 73.429 13.314 1.00 0.00 H ATOM 92 1HB ASN A 173 33.150 72.25715.375 1.00 0.00 H ATOM 93 2HB ASN A 173 33.396 70.673 14.601 1.00 0.00H ATOM 94 1HD2 ASN A 173 36.719 70.637 15.841 1.00 0.00 H ATOM 95 2HD2ASN A 173 35.191 69.803 15.671 1.00 0.00 H ATOM 96 N ASN A 174 35.54472.518 11.827 1.00 0.00 N ATOM 97 CA ASN A 174 36.570 72.057 10.902 1.000.00 C ATOM 98 C ASN A 174 35.911 71.331 9.728 1.00 0.00 C ATOM 99 O ASNA 174 36.057 70.119 9.567 1.00 0.00 O ATOM 100 CB ASN A 174 37.61671.191 11.625 1.00 0.00 C ATOM 101 CG ASN A 174 38.664 72.043 12.3311.00 0.00 C ATOM 102 ND2 ASN A 174 38.362 72.575 13.510 1.00 0.00 N ATOM103 OD1 ASN A 174 39.753 72.250 11.809 1.00 0.00 O ATOM 104 H ASN A 17435.589 73.489 12.101 1.00 0.00 H ATOM 105 HA ASN A 174 37.192 72.90010.598 1.00 0.00 H ATOM 106 1HB ASN A 174 37.120 70.570 12.371 1.00 0.00H ATOM 107 2HB ASN A 174 38.124 70.554 10.901 1.00 0.00 H ATOM 108 1HD2ASN A 174 39.041 73.143 13.996 1.00 0.00 H ATOM 109 2HD2 ASN A 17437.454 72.412 13.920 1.00 0.00 H ATOM 110 N CYS A 175 35.191 72.0988.909 1.00 0.00 N ATOM 111 CA CYS A 175 34.717 71.648 7.610 1.00 0.00 CATOM 112 C CYS A 175 35.952 71.585 6.701 1.00 0.00 C ATOM 113 O CYS A175 36.671 72.580 6.619 1.00 0.00 O ATOM 114 CB CYS A 175 33.672 72.6397.082 1.00 0.00 C ATOM 115 SG CYS A 175 32.855 71.965 5.610 1.00 0.00 SATOM 116 H CYS A 175 34.950 73.040 9.182 1.00 0.00 H ATOM 117 HA CYS A175 34.244 70.672 7.714 1.00 0.00 H ATOM 118 1HB CYS A 175 32.923 72.8237.852 1.00 0.00 H ATOM 119 2HB CYS A 175 34.160 73.578 6.820 1.00 0.00 HATOM 120 HG CYS A 175 32.109 72.685 5.242 1.00 0.00 H ATOM 121 N PRO A176 36.255 70.451 6.057 1.00 0.00 N ATOM 122 CA PRO A 176 37.606 70.2235.565 1.00 0.00 C ATOM 123 C PRO A 176 37.812 70.803 4.157 1.00 0.00 CATOM 124 O PRO A 176 36.854 70.934 3.392 1.00 0.00 O ATOM 125 CB PRO A176 37.776 68.698 5.558 1.00 0.00 C ATOM 126 CG PRO A 176 36.351 68.1815.382 1.00 0.00 C ATOM 127 CD PRO A 176 35.542 69.192 6.190 1.00 0.00 CATOM 128 HA PRO A 176 38.323 70.690 6.240 1.00 0.00 H ATOM 129 1HB PRO A176 38.428 68.408 4.734 1.00 0.00 H ATOM 130 2HB PRO A 176 38.220 68.3776.501 1.00 0.00 H ATOM 131 1HG PRO A 176 36.094 68.178 4.323 1.00 0.00 HATOM 132 2HG PRO A 176 36.281 67.167 5.775 1.00 0.00 H ATOM 133 1HD PROA 176 35.492 68.912 7.242 1.00 0.00 H ATOM 134 2HD PRO A 176 34.53369.302 5.795 1.00 0.00 H ATOM 135 N PRO A 177 39.061 71.128 3.779 1.000.00 N ATOM 136 CA PRO A 177 39.388 71.329 2.376 1.00 0.00 C ATOM 137 CPRO A 177 38.974 70.105 1.546 1.00 0.00 C ATOM 138 O PRO A 177 38.90368.988 2.060 1.00 0.00 O ATOM 139 CB PRO A 177 40.903 71.537 2.345 1.000.00 C ATOM 140 CG PRO A 177 41.389 70.682 3.514 1.00 0.00 C ATOM 141 CDPRO A 177 40.266 70.835 4.541 1.00 0.00 C ATOM 142 HA PRO A 177 38.86372.208 2.003 1.00 0.00 H ATOM 143 1HB PRO A 177 41.297 71.200 1.386 1.000.00 H ATOM 144 2HB PRO A 177 41.128 72.596 2.477 1.00 0.00 H ATOM 1451HG PRO A 177 41.517 69.652 3.183 1.00 0.00 H ATOM 146 2HG PRO A 17742.343 71.068 3.876 1.00 0.00 H ATOM 147 1HD PRO A 177 40.471 71.6575.228 1.00 0.00 H ATOM 148 2HD PRO A 177 40.124 69.915 5.108 1.00 0.00 HATOM 149 N HIS A 178 38.710 70.318 0.258 1.00 0.00 N ATOM 150 CA HIS A178 38.026 69.341 −0.571 1.00 0.00 C ATOM 151 C HIS A 178 38.954 68.753−1.633 1.00 0.00 C ATOM 152 O HIS A 178 39.988 69.339 −1.944 1.00 0.00 OATOM 153 CB HIS A 178 36.760 69.970 −1.163 1.00 0.00 C ATOM 154 CG HIS A178 36.913 71.164 −2.070 1.00 0.00 C ATOM 155 CD2 HIS A 178 37.85671.534 −2.998 1.00 0.00 C ATOM 156 ND1 HIS A 178 35.944 72.159 −2.1271.00 0.00 N ATOM 157 CE1 HIS A 178 36.286 73.030 −3.088 1.00 0.00 C ATOM158 NE2 HIS A 178 37.405 72.642 −3.701 1.00 0.00 N ATOM 159 H HIS A 17838.987 71.186 −0.178 1.00 0.00 H ATOM 160 HA HIS A 178 37.568 68.5820.063 1.00 0.00 H ATOM 161 1HB HIS A 178 36.231 69.229 −1.762 1.00 0.00H ATOM 162 2HB HIS A 178 36.112 70.312 −0.356 1.00 0.00 H ATOM 163 HD2HIS A 178 38.776 70.975 −3.085 1.00 0.00 H ATOM 164 HD1 HIS A 178 35.15372.129 −1.499 1.00 0.00 H ATOM 165 HE1 HIS A 178 35.675 73.902 −3.2701.00 0.00 H ATOM 166 N ILE A 179 38.573 67.609 −2.205 1.00 0.00 N ATOM167 CA ILE A 179 39.376 66.922 −3.213 1.00 0.00 C ATOM 168 C ILE A 17938.980 67.431 −4.606 1.00 0.00 C ATOM 169 O ILE A 179 38.197 68.382−4.701 1.00 0.00 O ATOM 170 CB ILE A 179 39.214 65.400 −3.052 1.00 0.00C ATOM 171 CG1 ILE A 179 37.799 64.906 −3.406 1.00 0.00 C ATOM 172 CG2ILE A 179 39.636 64.967 −1.640 1.00 0.00 C ATOM 173 CD1 ILE A 179 37.78563.396 −3.646 1.00 0.00 C ATOM 174 H ILE A 179 37.696 67.181 −1.944 1.000.00 H ATOM 175 HA ILE A 179 40.434 67.055 −2.989 1.00 0.00 H ATOM 176HB ILE A 179 39.987 64.889 −3.626 1.00 0.00 H ATOM 177 1HG1 ILE A 17937.118 65.134 −2.585 1.00 0.00 H ATOM 178 2HG1 ILE A 179 37.455 65.406−4.311 1.00 0.00 H ATOM 179 1HG2 ILE A 179 39.516 63.888 −1.539 1.000.00 H ATOM 180 2HG2 ILE A 179 40.680 65.234 −1.474 1.00 0.00 H ATOM 1813HG2 ILE A 179 39.011 65.472 −0.903 1.00 0.00 H ATOM 182 1HD1 ILE A 17936.773 63.076 −3.894 1.00 0.00 H ATOM 183 2HD1 ILE A 179 38.455 63.153−4.472 1.00 0.00 H ATOM 184 3HD1 ILE A 179 38.118 62.881 −2.745 1.000.00 H ATOM 185 N GLU A 180 39.463 66.811 −5.688 1.00 0.00 N ATOM 186 CAGLU A 180 39.273 67.302 −7.047 1.00 0.00 C ATOM 187 C GLU A 180 38.87266.196 −8.028 1.00 0.00 C ATOM 188 O GLU A 180 38.253 66.499 −9.054 1.000.00 O ATOM 189 CB GLU A 180 40.559 68.005 −7.508 1.00 0.00 C ATOM 190CG GLU A 180 40.514 69.513 −7.221 1.00 0.00 C ATOM 191 CD GLU A 18039.640 70.206 −8.245 1.00 0.00 C ATOM 192 OE1 GLU A 180 40.110 70.374−9.388 1.00 0.00 O ATOM 193 OE2 GLU A 180 38.448 70.448 −7.962 1.00 0.00O1− ATOM 194 H GLU A 180 39.990 65.956 −5.586 1.00 0.00 H ATOM 195 HAGLU A 180 38.531 68.100 −7.045 1.00 0.00 H ATOM 196 1HB GLU A 180 41.41467.581 −6.981 1.00 0.00 H ATOM 197 2HB GLU A 180 40.687 67.863 −8.5811.00 0.00 H ATOM 198 1HG GLU A 180 40.104 69.683 −6.225 1.00 0.00 H ATOM199 2HG GLU A 180 41.522 69.924 −7.273 1.00 0.00 H ATOM 200 N SER A 18139.221 64.942 −7.752 1.00 0.00 N ATOM 201 CA SER A 181 39.054 63.848−8.696 1.00 0.00 C ATOM 202 C SER A 181 38.513 62.594 −7.992 1.00 0.00 CATOM 203 O SER A 181 37.561 62.698 −7.218 1.00 0.00 O ATOM 204 CB SER A181 40.368 63.656 −9.466 1.00 0.00 C ATOM 205 OG SER A 181 40.762 64.882−10.060 1.00 0.00 O ATOM 206 H SER A 181 39.621 64.716 −6.853 1.00 0.00H ATOM 207 HA SER A 181 38.464 64.189 −9.547 1.00 0.00 H ATOM 208 1HBSER A 181 41.147 63.323 −8.780 1.00 0.00 H ATOM 209 2HB SER A 181 40.22762.908 −10.246 1.00 0.00 H ATOM 210 HG SER A 181 41.584 64.756 −10.5401.00 0.00 H ATOM 211 N PHE A 182 39.046 61.405 −8.291 1.00 0.00 N ATOM212 CA PHE A 182 38.544 60.132 −7.786 1.00 0.00 C ATOM 213 C PHE A 18239.745 59.216 −7.549 1.00 0.00 C ATOM 214 O PHE A 182 39.709 58.016−7.819 1.00 0.00 O ATOM 215 CB PHE A 182 37.596 59.488 −8.809 1.00 0.00C ATOM 216 CG PHE A 182 36.305 60.221 −9.120 1.00 0.00 C ATOM 217 CD1PHE A 182 35.372 60.500 −8.101 1.00 0.00 C ATOM 218 CD2 PHE A 182 35.99560.596 −10.442 1.00 0.00 C ATOM 219 CE1 PHE A 182 34.135 61.095 −8.4021.00 0.00 C ATOM 220 CE2 PHE A 182 34.764 61.202 −10.744 1.00 0.00 CATOM 221 CZ PHE A 182 33.825 61.437 −9.728 1.00 0.00 C ATOM 222 H PHE A182 39.848 61.350 −8.902 1.00 0.00 H ATOM 223 HA PHE A 182 38.008 60.297−6.852 1.00 0.00 H ATOM 224 1HB PHE A 182 38.108 59.386 −9.766 1.00 0.00H ATOM 225 2HB PHE A 182 37.291 58.504 −8.453 1.00 0.00 H ATOM 226 HD1PHE A 182 35.604 60.255 −7.075 1.00 0.00 H ATOM 227 HD2 PHE A 182 36.70760.418 −11.234 1.00 0.00 H ATOM 228 HE1 PHE A 182 33.423 61.289 −7.6141.00 0.00 H ATOM 229 HE2 PHE A 182 34.538 61.488 −11.760 1.00 0.00 HATOM 230 HZ PHE A 182 32.867 61.879 −9.962 1.00 0.00 H ATOM 231 N SER A183 40.834 59.813 −7.092 1.00 0.00 N ATOM 232 CA SER A 183 42.171 59.253−7.081 1.00 0.00 C ATOM 233 C SER A 183 42.877 59.637 −5.777 1.00 0.00 CATOM 234 O SER A 183 44.046 59.317 −5.580 1.00 0.00 O ATOM 235 CB SER A183 42.917 59.848 −8.290 1.00 0.00 C ATOM 236 OG SER A 183 42.297 61.049−8.741 1.00 0.00 O ATOM 237 H SER A 183 40.776 60.744 −6.707 1.00 0.00 HATOM 238 HA SER A 183 42.111 58.166 −7.147 1.00 0.00 H ATOM 239 1HB SERA 183 43.945 60.075 −8.007 1.00 0.00 H ATOM 240 2HB SER A 183 42.91659.129 −9.109 1.00 0.00 H ATOM 241 HG SER A 183 42.782 61.397 −9.4931.00 0.00 H ATOM 242 N ASP A 184 42.187 60.408 −4.938 1.00 0.00 N ATOM243 CA ASP A 184 42.820 61.525 −4.255 1.00 0.00 C ATOM 244 C ASP A 18443.260 61.116 −2.839 1.00 0.00 C ATOM 245 O ASP A 184 43.665 61.964−2.051 1.00 0.00 O ATOM 246 CB ASP A 184 41.847 62.729 −4.249 1.00 0.00C ATOM 247 CG ASP A 184 41.400 63.229 −5.628 1.00 0.00 C ATOM 248 OD1ASP A 184 41.348 62.406 −6.568 1.00 0.00 O ATOM 249 OD2 ASP A 184 41.03564.420 −5.744 1.00 0.00 O1− ATOM 250 H ASP A 184 41.209 60.220 −4.7681.00 0.00 H ATOM 251 HA ASP A 184 43.652 61.894 −4.855 1.00 0.00 H ATOM252 1HB ASP A 184 40.937 62.459 −3.713 1.00 0.00 H ATOM 253 2HB ASP A184 42.320 63.578 −3.755 1.00 0.00 H ATOM 254 N VAL A 185 43.171 59.818−2.523 1.00 0.00 N ATOM 255 CA VAL A 185 43.515 59.163 −1.259 1.00 0.00C ATOM 256 C VAL A 185 43.609 57.651 −1.556 1.00 0.00 C ATOM 257 O VAL A185 43.545 57.275 −2.730 1.00 0.00 O ATOM 258 CB VAL A 185 42.475 59.472−0.153 1.00 0.00 C ATOM 259 CG1 VAL A 185 42.580 60.897 0.405 1.00 0.00C ATOM 260 CG2 VAL A 185 41.030 59.213 −0.600 1.00 0.00 C ATOM 261 H VALA 185 42.829 59.155 −3.204 1.00 0.00 H ATOM 262 HA VAL A 185 44.44559.580 −0.874 1.00 0.00 H ATOM 263 HB VAL A 185 42.556 58.730 0.640 1.000.00 H ATOM 264 1HG1 VAL A 185 41.822 61.043 1.175 1.00 0.00 H ATOM 2652HG1 VAL A 185 43.569 61.046 0.838 1.00 0.00 H ATOM 266 3HG1 VAL A 18542.424 61.616 −0.399 1.00 0.00 H ATOM 267 1HG2 VAL A 185 40.348 59.4480.217 1.00 0.00 H ATOM 268 2HG2 VAL A 185 40.796 59.841 −1.460 1.00 0.00H ATOM 269 3HG2 VAL A 185 40.917 58.164 −0.876 1.00 0.00 H ATOM 270 NGLU A 186 43.739 56.768 −0.553 1.00 0.00 N ATOM 271 CA GLU A 186 43.95655.342 −0.780 1.00 0.00 C ATOM 272 C GLU A 186 42.799 54.737 −1.586 1.000.00 C ATOM 273 O GLU A 186 41.740 54.418 −1.041 1.00 0.00 O ATOM 274 CBGLU A 186 44.152 54.543 0.522 1.00 0.00 C ATOM 275 CG GLU A 186 45.09255.183 1.552 1.00 0.00 C ATOM 276 CD GLU A 186 44.273 55.982 2.538 1.000.00 C ATOM 277 OE1 GLU A 186 43.834 57.077 2.145 1.00 0.00 O ATOM 278OE2 GLU A 186 43.895 55.433 3.596 1.00 0.00 O1− ATOM 279 H GLU A 18643.688 57.082 0.406 1.00 0.00 H ATOM 280 HA GLU A 186 44.914 55.195−1.280 1.00 0.00 H ATOM 281 1HB GLU A 186 43.190 54.417 1.020 1.00 0.00H ATOM 282 2HB GLU A 186 44.571 53.564 0.289 1.00 0.00 H ATOM 283 1HGGLU A 186 45.640 54.402 2.079 1.00 0.00 H ATOM 284 2HG GLU A 186 45.79655.841 1.043 1.00 0.00 H ATOM 285 N MET A 187 43.019 54.553 −2.883 1.000.00 N ATOM 286 CA MET A 187 42.015 54.197 −3.867 1.00 0.00 C ATOM 287 CMET A 187 42.792 53.744 −5.098 1.00 0.00 C ATOM 288 O MET A 187 42.86652.553 −5.396 1.00 0.00 O ATOM 289 CB MET A 187 41.114 55.404 −4.2011.00 0.00 C ATOM 290 CG MET A 187 40.115 55.763 −3.093 1.00 0.00 C ATOM291 SD MET A 187 38.765 56.880 −3.567 1.00 0.00 S ATOM 292 CE MET A 18739.719 58.291 −4.177 1.00 0.00 C ATOM 293 H MET A 187 43.951 54.660−3.257 1.00 0.00 H ATOM 294 HA MET A 187 41.388 53.397 −3.474 1.00 0.00H ATOM 295 1HB MET A 187 41.733 56.285 −4.373 1.00 0.00 H ATOM 296 2HBMET A 187 40.534 55.188 −5.099 1.00 0.00 H ATOM 297 1HG MET A 187 39.63954.855 −2.724 1.00 0.00 H ATOM 298 2HG MET A 187 40.641 56.255 −2.2751.00 0.00 H ATOM 299 1HE MET A 187 39.037 59.074 −4.509 1.00 0.00 H ATOM300 2HE MET A 187 40.351 58.676 −3.376 1.00 0.00 H ATOM 301 3HE MET A187 40.343 57.974 −5.012 1.00 0.00 H ATOM 302 N GLY A 188 43.423 54.707−5.775 1.00 0.00 N ATOM 303 CA GLY A 188 44.259 54.473 −6.938 1.00 0.00C ATOM 304 C GLY A 188 43.602 53.496 −7.914 1.00 0.00 C ATOM 305 O GLY A188 42.441 53.675 −8.277 1.00 0.00 O ATOM 306 H GLY A 188 43.333 55.670−5.484 1.00 0.00 H ATOM 307 1HA GLY A 188 44.431 55.416 −7.458 1.00 0.00H ATOM 308 2HA GLY A 188 45.214 54.054 −6.621 1.00 0.00 H ATOM 309 N GLUA 189 44.351 52.471 −8.327 1.00 0.00 N ATOM 310 CA GLU A 189 43.93851.434 −9.264 1.00 0.00 C ATOM 311 C GLU A 189 42.536 50.908 −8.928 1.000.00 C ATOM 312 O GLU A 189 41.707 50.685 −9.812 1.00 0.00 O ATOM 313 CBGLU A 189 44.992 50.311 −9.214 1.00 0.00 C ATOM 314 CG GLU A 189 45.13249.536 −10.529 1.00 0.00 C ATOM 315 CD GLU A 189 43.867 48.796 −10.9131.00 0.00 C ATOM 316 OE1 GLU A 189 43.566 48.744 −12.121 1.00 0.00 OATOM 317 OE2 GLU A 189 43.172 48.286 −10.012 1.00 0.00 O1− ATOM 318 HGLU A 189 45.295 52.365 −7.985 1.00 0.00 H ATOM 319 HA GLU A 189 43.96651.830 −10.280 1.00 0.00 H ATOM 320 1HB GLU A 189 45.968 50.738 −8.9851.00 0.00 H ATOM 321 2HB GLU A 189 44.720 49.591 −8.442 1.00 0.00 H ATOM322 1HG GLU A 189 45.369 50.229 −11.336 1.00 0.00 H ATOM 323 2HG GLU A189 45.931 48.801 −10.435 1.00 0.00 H ATOM 324 N ILE A 190 42.264 50.706−7.639 1.00 0.00 N ATOM 325 CA ILE A 190 41.107 49.941 −7.210 1.00 0.00C ATOM 326 C ILE A 190 39.827 50.736 −7.504 1.00 0.00 C ATOM 327 O ILE A190 38.729 50.178 −7.510 1.00 0.00 O ATOM 328 CB ILE A 190 41.248 49.523−5.728 1.00 0.00 C ATOM 329 CG1 ILE A 190 42.669 49.001 −5.420 1.00 0.00C ATOM 330 CG2 ILE A 190 40.225 48.424 −5.404 1.00 0.00 C ATOM 331 CD1ILE A 190 42.857 48.537 −3.971 1.00 0.00 C ATOM 332 H ILE A 190 42.87151.090 −6.929 1.00 0.00 H ATOM 333 HA ILE A 190 41.134 48.952 −7.6691.00 0.00 H ATOM 334 HB ILE A 190 41.033 50.379 −5.088 1.00 0.00 H ATOM335 1HG1 ILE A 190 42.891 48.150 −6.064 1.00 0.00 H ATOM 336 2HG1 ILE A190 43.395 49.793 −5.602 1.00 0.00 H ATOM 337 1HG2 ILE A 190 40.32548.131 −4.359 1.00 0.00 H ATOM 338 2HG2 ILE A 190 39.218 48.801 −5.5801.00 0.00 H ATOM 339 3HG2 ILE A 190 40.406 47.559 −6.042 1.00 0.00 HATOM 340 1HD1 ILE A 190 43.878 48.184 −3.832 1.00 0.00 H ATOM 341 2HD1ILE A 190 42.665 49.369 −3.295 1.00 0.00 H ATOM 342 3HD1 ILE A 19042.160 47.726 −3.756 1.00 0.00 H ATOM 343 N ILE A 191 39.964 52.035−7.771 1.00 0.00 N ATOM 344 CA ILE A 191 38.884 52.892 −8.218 1.00 0.00C ATOM 345 C ILE A 191 39.142 53.270 −9.674 1.00 0.00 C ATOM 346 O ILE A191 38.284 53.043 −10.521 1.00 0.00 O ATOM 347 CB ILE A 191 38.74754.112 −7.292 1.00 0.00 C ATOM 348 CG1 ILE A 191 38.412 53.699 −5.8441.00 0.00 C ATOM 349 CG2 ILE A 191 37.710 55.114 −7.821 1.00 0.00 C ATOM350 CD1 ILE A 191 37.130 52.876 −5.673 1.00 0.00 C ATOM 351 H ILE A 19140.865 52.480 −7.666 1.00 0.00 H ATOM 352 HA ILE A 191 37.931 52.387−8.060 1.00 0.00 H ATOM 353 HB ILE A 191 39.656 54.711 −7.342 1.00 0.00H ATOM 354 1HG1 ILE A 191 39.222 53.091 −5.442 1.00 0.00 H ATOM 355 2HG1ILE A 191 38.288 54.591 −5.230 1.00 0.00 H ATOM 356 1HG2 ILE A 19137.642 55.962 −7.140 1.00 0.00 H ATOM 357 2HG2 ILE A 191 38.013 55.464−8.808 1.00 0.00 H ATOM 358 3HG2 ILE A 191 36.737 54.627 −7.892 1.000.00 H ATOM 359 1HD1 ILE A 191 36.988 52.639 −4.619 1.00 0.00 H ATOM 3602HD1 ILE A 191 36.278 53.452 −6.034 1.00 0.00 H ATOM 361 3HD1 ILE A 19137.212 51.952 −6.246 1.00 0.00 H ATOM 362 N MET A 192 40.305 53.847−9.972 1.00 0.00 N ATOM 363 CA MET A 192 40.636 54.366 −11.292 1.00 0.00C ATOM 364 C MET A 192 40.480 53.279 −12.354 1.00 0.00 C ATOM 365 O META 192 39.865 53.508 −13.392 1.00 0.00 O ATOM 366 CB MET A 192 42.05554.949 −11.301 1.00 0.00 C ATOM 367 CG MET A 192 42.188 56.192 −10.4091.00 0.00 C ATOM 368 SD MET A 192 41.172 57.628 −10.858 1.00 0.00 S ATOM369 CE MET A 192 41.852 58.040 −12.487 1.00 0.00 C ATOM 370 H MET A 19241.018 53.945 −9.263 1.00 0.00 H ATOM 371 HA MET A 192 40.013 55.234−11.508 1.00 0.00 H ATOM 372 1HB MET A 192 42.758 54.200 −10.938 1.000.00 H ATOM 373 2HB MET A 192 42.323 55.237 −12.318 1.00 0.00 H ATOM 3741HG MET A 192 41.907 55.939 −9.387 1.00 0.00 H ATOM 375 2HG MET A 19243.220 56.543 −10.425 1.00 0.00 H ATOM 376 1HE MET A 192 41.327 58.905−12.892 1.00 0.00 H ATOM 377 2HE MET A 192 42.912 58.272 −12.390 1.000.00 H ATOM 378 3HE MET A 192 41.725 57.192 −13.159 1.00 0.00 H ATOM 379N GLY A 193 40.974 52.076 −12.075 1.00 0.00 N ATOM 380 CA GLY A 19340.907 50.950 −12.992 1.00 0.00 C ATOM 381 C GLY A 193 39.532 50.282−12.944 1.00 0.00 C ATOM 382 O GLY A 193 39.355 49.169 −13.433 1.00 0.00O ATOM 383 H GLY A 193 41.424 51.909 −11.187 1.00 0.00 H ATOM 384 1HAGLY A 193 41.089 51.298 −14.009 1.00 0.00 H ATOM 385 2HA GLY A 19341.662 50.213 −12.720 1.00 0.00 H ATOM 386 N ASN A 194 38.550 50.952−12.340 1.00 0.00 N ATOM 387 CA ASN A 194 37.149 50.575 −12.332 1.000.00 C ATOM 388 C ASN A 194 36.312 51.769 −12.808 1.00 0.00 C ATOM 389 OASN A 194 35.100 51.644 −12.995 1.00 0.00 O ATOM 390 CB ASN A 194 36.73950.126 −10.921 1.00 0.00 C ATOM 391 CG ASN A 194 37.197 48.705 −10.5991.00 0.00 C ATOM 392 ND2 ASN A 194 37.734 48.452 −9.406 1.00 0.00 N ATOM393 OD1 ASN A 194 37.103 47.806 −11.423 1.00 0.00 O ATOM 394 H ASN A 19438.755 51.800 −11.832 1.00 0.00 H ATOM 395 HA ASN A 194 37.003 49.701−12.967 1.00 0.00 H ATOM 396 1HB ASN A 194 37.183 50.795 −10.183 1.000.00 H ATOM 397 2HB ASN A 194 35.653 50.155 −10.831 1.00 0.00 H ATOM 3981HD2 ASN A 194 38.042 47.518 −9.178 1.00 0.00 H ATOM 399 2HD2 ASN A 19437.834 49.196 −8.729 1.00 0.00 H ATOM 400 N ILE A 195 36.926 52.933−13.059 1.00 0.00 N ATOM 401 CA ILE A 195 36.215 54.053 −13.658 1.000.00 C ATOM 402 C ILE A 195 35.805 53.659 −15.076 1.00 0.00 C ATOM 403 OILE A 195 34.788 54.138 −15.569 1.00 0.00 O ATOM 404 CB ILE A 195 37.01955.371 −13.598 1.00 0.00 C ATOM 405 CG1 ILE A 195 37.060 55.861 −12.1401.00 0.00 C ATOM 406 CG2 ILE A 195 36.400 56.467 −14.481 1.00 0.00 CATOM 407 CD1 ILE A 195 37.848 57.159 −11.954 1.00 0.00 C ATOM 408 H ILEA 195 37.904 53.047 −12.832 1.00 0.00 H ATOM 409 HA ILE A 195 35.39554.354 −13.007 1.00 0.00 H ATOM 410 HB ILE A 195 38.029 55.198 −13.9691.00 0.00 H ATOM 411 1HG1 ILE A 195 36.044 56.044 −11.789 1.00 0.00 HATOM 412 2HG1 ILE A 195 37.529 55.103 −11.514 1.00 0.00 H ATOM 413 1HG2ILE A 195 36.999 57.375 −14.407 1.00 0.00 H ATOM 414 2HG2 ILE A 19536.378 56.131 −15.517 1.00 0.00 H ATOM 415 3HG2 ILE A 195 35.384 56.674−14.145 1.00 0.00 H ATOM 416 1HD1 ILE A 195 37.834 57.445 −10.902 1.000.00 H ATOM 417 2HD1 ILE A 195 38.878 57.009 −12.275 1.00 0.00 H ATOM418 3HD1 ILE A 195 37.393 57.950 −12.551 1.00 0.00 H ATOM 419 N GLU A196 36.527 52.740 −15.714 1.00 0.00 N ATOM 420 CA GLU A 196 36.17152.244 −17.033 1.00 0.00 C ATOM 421 C GLU A 196 34.872 51.419 −17.0091.00 0.00 C ATOM 422 O GLU A 196 34.374 51.010 −18.061 1.00 0.00 O ATOM423 CB GLU A 196 37.356 51.464 −17.619 1.00 0.00 C ATOM 424 CG GLU A 19638.440 52.431 −18.121 1.00 0.00 C ATOM 425 CD GLU A 196 37.953 53.147−19.368 1.00 0.00 C ATOM 426 OE1 GLU A 196 37.883 52.471 −20.414 1.000.00 O ATOM 427 OE2 GLU A 196 37.444 54.278 −19.250 1.00 0.00 O1− ATOM428 H GLU A 196 37.358 52.361 −15.282 1.00 0.00 H ATOM 429 HA GLU A 19636.124 53.077 −17.735 1.00 0.00 H ATOM 430 1HB GLU A 196 37.783 50.821−16.850 1.00 0.00 H ATOM 431 2HB GLU A 196 37.012 50.854 −18.454 1.000.00 H ATOM 432 1HG GLU A 196 38.659 53.166 −17.346 1.00 0.00 H ATOM 4332HG GLU A 196 39.345 51.872 −18.356 1.00 0.00 H ATOM 434 N LEU A 19734.289 51.199 −15.829 1.00 0.00 N ATOM 435 CA LEU A 197 32.974 50.596−15.671 1.00 0.00 C ATOM 436 C LEU A 197 31.936 51.695 −15.409 1.00 0.00C ATOM 437 O LEU A 197 30.807 51.395 −15.029 1.00 0.00 O ATOM 438 CB LEUA 197 32.996 49.589 −14.509 1.00 0.00 C ATOM 439 CG LEU A 197 34.12448.547 −14.601 1.00 0.00 C ATOM 440 CD1 LEU A 197 34.105 47.668 −13.3471.00 0.00 C ATOM 441 CD2 LEU A 197 33.985 47.663 −15.846 1.00 0.00 CATOM 442 H LEU A 197 34.765 51.456 −14.975 1.00 0.00 H ATOM 443 HA LEU A197 32.721 50.034 −16.570 1.00 0.00 H ATOM 444 1HB LEU A 197 33.13050.123 −13.567 1.00 0.00 H ATOM 445 2HB LEU A 197 32.055 49.041 −14.4841.00 0.00 H ATOM 446 HG LEU A 197 35.083 49.056 −14.701 1.00 0.00 H ATOM447 1HD1 LEU A 197 34.903 46.928 −13.409 1.00 0.00 H ATOM 448 2HD1 LEU A197 34.255 48.290 −12.465 1.00 0.00 H ATOM 449 3HD1 LEU A 197 33.14447.160 −13.273 1.00 0.00 H ATOM 450 1HD2 LEU A 197 34.802 46.941 −15.8731.00 0.00 H ATOM 451 2HD2 LEU A 197 33.033 47.133 −15.812 1.00 0.00 HATOM 452 3HD2 LEU A 197 34.022 48.285 −16.741 1.00 0.00 H ATOM 453 N THRA 198 32.324 52.967 −15.562 1.00 0.00 N ATOM 454 CA THR A 198 31.58354.099 −15.025 1.00 0.00 C ATOM 455 C THR A 198 31.760 55.357 −15.8921.00 0.00 C ATOM 456 O THR A 198 30.857 55.729 −16.634 1.00 0.00 O ATOM457 CB THR A 198 32.019 54.335 −13.564 1.00 0.00 C ATOM 458 CG2 THR A198 31.038 55.274 −12.866 1.00 0.00 C ATOM 459 OG1 THR A 198 32.08053.126 −12.834 1.00 0.00 O ATOM 460 H THR A 198 33.169 53.179 −16.0731.00 0.00 H ATOM 461 HA THR A 198 30.533 53.828 −14.914 1.00 0.00 H ATOM462 HB THR A 198 33.018 54.771 −13.548 1.00 0.00 H ATOM 463 1HG2 THR A198 31.357 55.432 −11.836 1.00 0.00 H ATOM 464 2HG2 THR A 198 31.01456.229 −13.390 1.00 0.00 H ATOM 465 3HG2 THR A 198 30.042 54.830 −12.8741.00 0.00 H ATOM 466 HG1 THR A 198 32.354 53.309 −11.932 1.00 0.00 HATOM 467 N ARG A 199 32.920 56.011 −15.806 1.00 0.00 N ATOM 468 CA ARG A199 33.281 57.232 −16.514 1.00 0.00 C ATOM 469 C ARG A 199 32.465 58.437−16.038 1.00 0.00 C ATOM 470 O ARG A 199 32.035 59.259 −16.842 1.00 0.00O ATOM 471 CB ARG A 199 33.273 57.037 −18.039 1.00 0.00 C ATOM 472 CGARG A 199 34.168 55.852 −18.427 1.00 0.00 C ATOM 473 CD ARG A 199 34.24155.660 −19.946 1.00 0.00 C ATOM 474 NE ARG A 199 34.983 54.432 −20.2741.00 0.00 N ATOM 475 CZ ARG A 199 34.517 53.185 −20.168 1.00 0.00 C ATOM476 NH1 ARG A 199 33.274 52.984 −19.729 1.00 0.00 N1+ ATOM 477 NH2 ARG A199 35.282 52.142 −20.460 1.00 0.00 N ATOM 478 H ARG A 199 33.652 55.664−15.202 1.00 0.00 H ATOM 479 HA ARG A 199 34.363 57.360 −16.490 1.000.00 H ATOM 480 1HB ARG A 199 32.255 56.840 −18.376 1.00 0.00 H ATOM 4812HB ARG A 199 33.648 57.939 −18.523 1.00 0.00 H ATOM 482 1HG ARG A 19935.179 56.023 −18.057 1.00 0.00 H ATOM 483 2HG ARG A 199 33.771 54.937−17.987 1.00 0.00 H ATOM 484 1HD ARG A 199 33.233 55.583 −20.352 1.000.00 H ATOM 485 2HD ARG A 199 34.750 56.512 −20.397 1.00 0.00 H ATOM 486HE ARG A 199 35.923 54.593 −20.606 1.00 0.00 H ATOM 487 1HH1 ARG A 19932.914 52.044 −19.645 1.00 0.00 H ATOM 488 2HH1 ARG A 199 32.692 53.771−19.480 1.00 0.00 H ATOM 489 1HH2 ARG A 199 34.913 51.206 −20.373 1.000.00 H ATOM 490 2HH2 ARG A 199 36.233 52.284 −20.768 1.00 0.00 H ATOM491 N TYR A 200 32.360 58.599 −14.718 1.00 0.00 N ATOM 492 CA TYR A 20032.104 59.912 −14.145 1.00 0.00 C ATOM 493 C TYR A 200 33.428 60.673−14.244 1.00 0.00 C ATOM 494 O TYR A 200 34.476 60.092 −13.964 1.00 0.00O ATOM 495 CB TYR A 200 31.682 59.800 −12.671 1.00 0.00 C ATOM 496 CGTYR A 200 30.539 58.853 −12.348 1.00 0.00 C ATOM 497 CD1 TYR A 20029.485 58.626 −13.256 1.00 0.00 C ATOM 498 CD2 TYR A 200 30.519 58.177−11.112 1.00 0.00 C ATOM 499 CE1 TYR A 200 28.457 57.717 −12.948 1.000.00 C ATOM 500 CE2 TYR A 200 29.489 57.274 −10.801 1.00 0.00 C ATOM 501CZ TYR A 200 28.460 57.023 −11.725 1.00 0.00 C ATOM 502 OH TYR A 20027.480 56.116 −11.443 1.00 0.00 O ATOM 503 H TYR A 200 32.458 57.804−14.102 1.00 0.00 H ATOM 504 HA TYR A 200 31.332 60.418 −14.724 1.000.00 H ATOM 505 1HB TYR A 200 32.526 59.451 −12.076 1.00 0.00 H ATOM 5062HB TYR A 200 31.362 60.777 −12.308 1.00 0.00 H ATOM 507 HD1 TYR A 20029.461 59.152 −14.199 1.00 0.00 H ATOM 508 HD2 TYR A 200 31.303 58.351−10.390 1.00 0.00 H ATOM 509 HE1 TYR A 200 27.657 57.548 −13.653 1.000.00 H ATOM 510 HE2 TYR A 200 29.485 56.768 −9.847 1.00 0.00 H ATOM 511HH TYR A 200 27.634 55.738 −10.574 1.00 0.00 H ATOM 512 N THR A 20133.408 61.940 −14.648 1.00 0.00 N ATOM 513 CA THR A 201 34.606 62.659−15.052 1.00 0.00 C ATOM 514 C THR A 201 35.003 63.733 −14.031 1.00 0.00C ATOM 515 O THR A 201 35.990 64.437 −14.234 1.00 0.00 O ATOM 516 CB THRA 201 34.302 63.278 −16.426 1.00 0.00 C ATOM 517 CG2 THR A 201 34.36862.209 −17.523 1.00 0.00 C ATOM 518 OG1 THR A 201 32.986 63.813 −16.4201.00 0.00 O ATOM 519 H THR A 201 32.534 62.445 −14.683 1.00 0.00 H ATOM520 HA THR A 201 35.426 61.954 −15.183 1.00 0.00 H ATOM 521 HB THR A 20135.050 64.036 −16.657 1.00 0.00 H ATOM 522 1HG2 THR A 201 34.150 62.665−18.489 1.00 0.00 H ATOM 523 2HG2 THR A 201 35.366 61.772 −17.545 1.000.00 H ATOM 524 3HG2 THR A 201 33.634 61.430 −17.316 1.00 0.00 H ATOM525 HG1 THR A 201 32.793 64.200 −17.277 1.00 0.00 H ATOM 526 N ARG A 20234.229 63.910 −12.958 1.00 0.00 N ATOM 527 CA ARG A 202 34.471 64.940−11.963 1.00 0.00 C ATOM 528 C ARG A 202 33.552 64.651 −10.771 1.00 0.00C ATOM 529 O ARG A 202 32.389 64.321 −11.000 1.00 0.00 O ATOM 530 CB ARGA 202 34.119 66.311 −12.571 1.00 0.00 C ATOM 531 CG ARG A 202 34.62067.515 −11.763 1.00 0.00 C ATOM 532 CD ARG A 202 36.138 67.723 −11.8931.00 0.00 C ATOM 533 NE ARG A 202 36.512 69.084 −11.473 1.00 0.00 N ATOM534 CZ ARG A 202 37.710 69.473 −11.007 1.00 0.00 C ATOM 535 NH1 ARG A202 38.660 68.594 −10.708 1.00 0.00 N1+ ATOM 536 NH2 ARG A 202 37.95570.770 −10.854 1.00 0.00 N ATOM 537 H ARG A 202 33.430 63.311 −12.8081.00 0.00 H ATOM 538 HA ARG A 202 35.511 64.896 −11.638 1.00 0.00 H ATOM539 1HB ARG A 202 34.560 66.392 −13.564 1.00 0.00 H ATOM 540 2HB ARG A202 33.036 66.409 −12.645 1.00 0.00 H ATOM 541 1HG ARG A 202 34.12768.421 −12.116 1.00 0.00 H ATOM 542 2HG ARG A 202 34.392 67.366 −10.7071.00 0.00 H ATOM 543 1HD ARG A 202 36.659 67.003 −11.261 1.00 0.00 HATOM 544 2HD ARG A 202 36.438 67.579 −12.931 1.00 0.00 H ATOM 545 HE ARGA 202 35.763 69.755 −11.563 1.00 0.00 H ATOM 546 1HH1 ARG A 202 39.55268.914 −10.359 1.00 0.00 H ATOM 547 2HH1 ARG A 202 38.490 67.606 −10.8301.00 0.00 H ATOM 548 1HH2 ARG A 202 38.851 71.076 −10.504 1.00 0.00 HATOM 549 2HH2 ARG A 202 37.245 71.449 −11.087 1.00 0.00 H ATOM 550 N PROA 203 34.011 64.763 −9.518 1.00 0.00 N ATOM 551 CA PRO A 203 33.12564.663 −8.373 1.00 0.00 C ATOM 552 C PRO A 203 32.154 65.851 −8.359 1.000.00 C ATOM 553 O PRO A 203 32.542 66.990 −8.626 1.00 0.00 O ATOM 554 CBPRO A 203 34.037 64.649 −7.141 1.00 0.00 C ATOM 555 CG PRO A 203 35.30865.348 −7.619 1.00 0.00 C ATOM 556 CD PRO A 203 35.387 64.934 −9.0861.00 0.00 C ATOM 557 HA PRO A 203 32.572 63.725 −8.421 1.00 0.00 H ATOM558 1HB PRO A 203 33.554 65.186 −6.325 1.00 0.00 H ATOM 559 2HB PRO A203 34.223 63.619 −6.838 1.00 0.00 H ATOM 560 1HG PRO A 203 35.20166.425 −7.491 1.00 0.00 H ATOM 561 2HG PRO A 203 36.158 64.996 −7.0361.00 0.00 H ATOM 562 1HD PRO A 203 35.925 63.993 −9.205 1.00 0.00 H ATOM563 2HD PRO A 203 35.865 65.704 −9.692 1.00 0.00 H ATOM 564 N THR A 20430.893 65.583 −8.036 1.00 0.00 N ATOM 565 CA THR A 204 29.847 66.584−7.973 1.00 0.00 C ATOM 566 C THR A 204 30.030 67.465 −6.719 1.00 0.00 CATOM 567 O THR A 204 30.884 67.169 −5.879 1.00 0.00 O ATOM 568 CB THR A204 28.505 65.834 −7.951 1.00 0.00 C ATOM 569 CG2 THR A 204 28.31464.958 −9.196 1.00 0.00 C ATOM 570 OG1 THR A 204 28.440 65.017 −6.7961.00 0.00 O ATOM 571 H THR A 204 30.618 64.636 −7.816 1.00 0.00 H ATOM572 HA THR A 204 29.873 67.195 −8.876 1.00 0.00 H ATOM 573 HB THR A 20427.687 66.552 −7.892 1.00 0.00 H ATOM 574 1HG2 THR A 204 27.353 64.447−9.137 1.00 0.00 H ATOM 575 2HG2 THR A 204 28.338 65.584 −10.088 1.000.00 H ATOM 576 3HG2 THR A 204 29.114 64.220 −9.248 1.00 0.00 H ATOM 577HG1 THR A 204 27.602 64.549 −6.782 1.00 0.00 H ATOM 578 N PRO A 20529.222 68.522 −6.515 1.00 0.00 N ATOM 579 CA PRO A 205 29.477 69.462−5.430 1.00 0.00 C ATOM 580 C PRO A 205 29.371 68.813 −4.047 1.00 0.00 CATOM 581 O PRO A 205 30.072 69.205 −3.116 1.00 0.00 O ATOM 582 CB PRO A205 28.463 70.592 −5.610 1.00 0.00 C ATOM 583 CG PRO A 205 28.256 70.609−7.124 1.00 0.00 C ATOM 584 CD PRO A 205 28.307 69.123 −7.479 1.00 0.00C ATOM 585 HA PRO A 205 30.466 69.904 −5.557 1.00 0.00 H ATOM 586 1HBPRO A 205 27.552 70.354 −5.061 1.00 0.00 H ATOM 587 2HB PRO A 205 28.88371.522 −5.230 1.00 0.00 H ATOM 588 1HG PRO A 205 27.294 71.066 −7.3551.00 0.00 H ATOM 589 2HG PRO A 205 29.054 71.184 −7.594 1.00 0.00 H ATOM590 1HD PRO A 205 28.688 68.968 −8.488 1.00 0.00 H ATOM 591 2HD PRO A205 27.325 68.658 −7.387 1.00 0.00 H ATOM 592 N VAL A 206 28.512 67.802−3.918 1.00 0.00 N ATOM 593 CA VAL A 206 28.405 67.041 −2.686 1.00 0.00C ATOM 594 C VAL A 206 29.623 66.124 −2.570 1.00 0.00 C ATOM 595 O VAL A206 30.285 66.101 −1.536 1.00 0.00 O ATOM 596 CB VAL A 206 27.049 66.310−2.578 1.00 0.00 C ATOM 597 CG1 VAL A 206 26.705 65.407 −3.770 1.00 0.00C ATOM 598 CG2 VAL A 206 26.984 65.470 −1.296 1.00 0.00 C ATOM 599 H VALA 206 27.913 67.547 −4.691 1.00 0.00 H ATOM 600 HA VAL A 206 28.25067.723 −1.849 1.00 0.00 H ATOM 601 HB VAL A 206 26.252 67.040 −2.4391.00 0.00 H ATOM 602 1HG1 VAL A 206 25.736 64.937 −3.602 1.00 0.00 HATOM 603 2HG1 VAL A 206 26.667 66.004 −4.680 1.00 0.00 H ATOM 604 3HG1VAL A 206 27.469 64.636 −3.874 1.00 0.00 H ATOM 605 1HG2 VAL A 20626.020 64.963 −1.242 1.00 0.00 H ATOM 606 2HG2 VAL A 206 27.783 64.728−1.305 1.00 0.00 H ATOM 607 3HG2 VAL A 206 27.102 66.119 −0.429 1.000.00 H ATOM 608 N GLN A 207 29.925 65.369 −3.627 1.00 0.00 N ATOM 609 CAGLN A 207 31.005 64.396 −3.629 1.00 0.00 C ATOM 610 C GLN A 207 32.33665.058 −3.274 1.00 0.00 C ATOM 611 O GLN A 207 33.113 64.493 −2.509 1.000.00 O ATOM 612 CB GLN A 207 31.071 63.717 −4.998 1.00 0.00 C ATOM 613CG GLN A 207 29.864 62.794 −5.211 1.00 0.00 C ATOM 614 CD GLN A 20729.741 62.299 −6.644 1.00 0.00 C ATOM 615 NE2 GLN A 207 28.753 61.456−6.924 1.00 0.00 N ATOM 616 OE1 GLN A 207 30.535 62.663 −7.504 1.00 0.00O ATOM 617 H GLN A 207 29.391 65.458 −4.480 1.00 0.00 H ATOM 618 HA GLNA 207 30.769 63.589 −2.936 1.00 0.00 H ATOM 619 1HB GLN A 207 31.07564.475 −5.781 1.00 0.00 H ATOM 620 2HB GLN A 207 31.982 63.122 −5.0651.00 0.00 H ATOM 621 1HG GLN A 207 29.955 61.921 −4.565 1.00 0.00 H ATOM622 2HG GLN A 207 28.948 63.332 −4.967 1.00 0.00 H ATOM 623 1HE2 GLN A207 28.640 61.105 −7.864 1.00 0.00 H ATOM 624 2HE2 GLN A 207 28.11561.166 −6.197 1.00 0.00 H ATOM 625 N LYS A 208 32.591 66.247 −3.824 1.000.00 N ATOM 626 CA LYS A 208 33.777 67.041 −3.530 1.00 0.00 C ATOM 627 CLYS A 208 34.098 67.062 −2.029 1.00 0.00 C ATOM 628 O LYS A 208 35.27067.063 −1.656 1.00 0.00 O ATOM 629 CB LYS A 208 33.562 68.481 −4.0271.00 0.00 C ATOM 630 CG LYS A 208 33.764 68.660 −5.544 1.00 0.00 C ATOM631 CD LYS A 208 35.226 68.945 −5.934 1.00 0.00 C ATOM 632 CE LYS A 20835.670 70.374 −5.560 1.00 0.00 C ATOM 633 NZ LYS A 208 37.118 70.595−5.742 1.00 0.00 N1+ ATOM 634 H LYS A 208 31.942 66.647 −4.486 1.00 0.00H ATOM 635 HA LYS A 208 34.629 66.637 −4.076 1.00 0.00 H ATOM 636 1HBLYS A 208 32.544 68.796 −3.800 1.00 0.00 H ATOM 637 2HB LYS A 208 34.26869.147 −3.529 1.00 0.00 H ATOM 638 1HG LYS A 208 33.457 67.751 −6.0621.00 0.00 H ATOM 639 2HG LYS A 208 33.161 69.498 −5.895 1.00 0.00 H ATOM640 1HD LYS A 208 35.884 68.245 −5.419 1.00 0.00 H ATOM 641 2HD LYS A208 35.345 68.829 −7.012 1.00 0.00 H ATOM 642 1HE LYS A 208 35.14471.094 −6.187 1.00 0.00 H ATOM 643 2HE LYS A 208 35.435 70.566 −4.5131.00 0.00 H ATOM 644 1HZ LYS A 208 37.350 71.543 −5.483 1.00 0.00 H ATOM645 2HZ LYS A 208 37.633 69.951 −5.158 1.00 0.00 H ATOM 646 3HZ LYS A208 37.364 70.441 −6.709 1.00 0.00 H ATOM 647 N HIS A 209 33.066 67.136−1.188 1.00 0.00 N ATOM 648 CA HIS A 209 33.197 67.389 0.238 1.00 0.00 CATOM 649 C HIS A 209 32.878 66.119 1.022 1.00 0.00 C ATOM 650 O HIS A209 33.548 65.808 2.002 1.00 0.00 O ATOM 651 CB HIS A 209 32.257 68.5330.634 1.00 0.00 C ATOM 652 CG HIS A 209 32.538 69.805 −0.126 1.00 0.00 CATOM 653 CD2 HIS A 209 33.452 70.810 0.075 1.00 0.00 C ATOM 654 ND1 HISA 209 31.846 70.168 −1.277 1.00 0.00 N ATOM 655 CE1 HIS A 209 32.35471.328 −1.720 1.00 0.00 C ATOM 656 NE2 HIS A 209 33.362 71.738 −0.9531.00 0.00 N ATOM 657 H HIS A 209 32.124 67.013 −1.532 1.00 0.00 H ATOM658 HA HIS A 209 34.207 67.738 0.454 1.00 0.00 H ATOM 659 1HB HIS A 20931.226 68.244 0.431 1.00 0.00 H ATOM 660 2HB HIS A 209 32.371 68.7461.697 1.00 0.00 H ATOM 661 HD2 HIS A 209 34.100 70.786 0.939 1.00 0.00 HATOM 662 HD1 HIS A 209 31.103 69.579 −1.626 1.00 0.00 H ATOM 663 HE1 HISA 209 31.937 71.801 −2.597 1.00 0.00 H ATOM 664 N ALA A 210 31.85865.374 0.601 1.00 0.00 N ATOM 665 CA ALA A 210 31.453 64.164 1.292 1.000.00 C ATOM 666 C ALA A 210 32.590 63.143 1.287 1.00 0.00 C ATOM 667 OALA A 210 32.787 62.439 2.272 1.00 0.00 O ATOM 668 CB ALA A 210 30.19463.585 0.643 1.00 0.00 C ATOM 669 H ALA A 210 31.341 65.645 −0.223 1.000.00 H ATOM 670 HA ALA A 210 31.148 64.410 2.309 1.00 0.00 H ATOM 6711HB ALA A 210 29.898 62.677 1.168 1.00 0.00 H ATOM 672 2HB ALA A 21029.388 64.316 0.698 1.00 0.00 H ATOM 673 3HB ALA A 210 30.399 63.349−0.402 1.00 0.00 H ATOM 674 N ILE A 211 33.312 63.034 0.169 1.00 0.00 NATOM 675 CA ILE A 211 34.407 62.086 0.060 1.00 0.00 C ATOM 676 C ILE A211 35.436 62.326 1.181 1.00 0.00 C ATOM 677 O ILE A 211 35.715 61.3981.940 1.00 0.00 O ATOM 678 CB ILE A 211 34.963 62.025 −1.381 1.00 0.00 CATOM 679 CG1 ILE A 211 33.864 61.511 −2.337 1.00 0.00 C ATOM 680 CG2 ILEA 211 36.186 61.097 −1.442 1.00 0.00 C ATOM 681 CD1 ILE A 211 34.22361.629 −3.823 1.00 0.00 C ATOM 682 H ILE A 211 33.101 63.618 −0.627 1.000.00 H ATOM 683 HA ILE A 211 34.007 61.078 −0.052 1.00 0.00 H ATOM 684HB ILE A 211 35.294 63.018 −1.686 1.00 0.00 H ATOM 685 1HG1 ILE A 21133.672 60.456 −2.137 1.00 0.00 H ATOM 686 2HG1 ILE A 211 32.949 62.082−2.182 1.00 0.00 H ATOM 687 1HG2 ILE A 211 36.567 61.063 −2.462 1.000.00 H ATOM 688 2HG2 ILE A 211 36.963 61.474 −0.777 1.00 0.00 H ATOM 6893HG2 ILE A 211 35.897 60.093 −1.129 1.00 0.00 H ATOM 690 1HD1 ILE A 21133.400 61.247 −4.427 1.00 0.00 H ATOM 691 2HD1 ILE A 211 34.400 62.676−4.072 1.00 0.00 H ATOM 692 3HD1 ILE A 211 35.123 61.050 −4.027 1.000.00 H ATOM 693 N PRO A 212 36.004 63.532 1.332 1.00 0.00 N ATOM 694 CAPRO A 212 37.029 63.752 2.339 1.00 0.00 C ATOM 695 C PRO A 212 36.45463.715 3.758 1.00 0.00 C ATOM 696 O PRO A 212 37.130 63.261 4.678 1.000.00 O ATOM 697 CB PRO A 212 37.694 65.092 2.012 1.00 0.00 C ATOM 698 CGPRO A 212 36.707 65.772 1.065 1.00 0.00 C ATOM 699 CD PRO A 212 36.03364.602 0.355 1.00 0.00 C ATOM 700 HA PRO A 212 37.822 63.013 2.219 1.000.00 H ATOM 701 1HB PRO A 212 37.838 65.661 2.931 1.00 0.00 H ATOM 7022HB PRO A 212 38.660 64.914 1.540 1.00 0.00 H ATOM 703 1HG PRO A 21236.001 66.369 1.642 1.00 0.00 H ATOM 704 2HG PRO A 212 37.250 66.4180.376 1.00 0.00 H ATOM 705 1HD PRO A 212 36.602 64.281 −0.518 1.00 0.00H ATOM 706 2HD PRO A 212 35.015 64.848 0.055 1.00 0.00 H ATOM 707 N ILEA 213 35.212 64.165 3.955 1.00 0.00 N ATOM 708 CA ILE A 213 34.60164.106 5.278 1.00 0.00 C ATOM 709 C ILE A 213 34.507 62.645 5.724 1.000.00 C ATOM 710 O ILE A 213 34.860 62.315 6.854 1.00 0.00 O ATOM 711 CBILE A 213 33.225 64.800 5.302 1.00 0.00 C ATOM 712 CG1 ILE A 213 33.37266.316 5.082 1.00 0.00 C ATOM 713 CG2 ILE A 213 32.550 64.553 6.662 1.000.00 C ATOM 714 CD1 ILE A 213 32.060 66.963 4.622 1.00 0.00 C ATOM 715 HILE A 213 34.687 64.551 3.184 1.00 0.00 H ATOM 716 HA ILE A 213 35.17064.726 5.970 1.00 0.00 H ATOM 717 HB ILE A 213 32.595 64.386 4.515 1.000.00 H ATOM 718 1HG1 ILE A 213 33.675 66.791 6.015 1.00 0.00 H ATOM 7192HG1 ILE A 213 34.127 66.502 4.319 1.00 0.00 H ATOM 720 1HG2 ILE A 21331.577 65.043 6.679 1.00 0.00 H ATOM 721 2HG2 ILE A 213 32.419 63.4816.814 1.00 0.00 H ATOM 722 3HG2 ILE A 213 33.176 64.958 7.457 1.00 0.00H ATOM 723 1HD1 ILE A 213 32.213 68.033 4.480 1.00 0.00 H ATOM 724 2HD1ILE A 213 31.743 66.514 3.681 1.00 0.00 H ATOM 725 3HD1 ILE A 213 31.29166.804 5.378 1.00 0.00 H ATOM 726 N ILE A 214 34.020 61.771 4.844 1.000.00 N ATOM 727 CA ILE A 214 33.851 60.368 5.181 1.00 0.00 C ATOM 728 CILE A 214 35.234 59.729 5.325 1.00 0.00 C ATOM 729 O ILE A 214 35.43458.791 6.103 1.00 0.00 O ATOM 730 CB ILE A 214 32.978 59.682 4.111 1.000.00 C ATOM 731 CG1 ILE A 214 31.559 60.283 4.157 1.00 0.00 C ATOM 732CG2 ILE A 214 32.914 58.160 4.318 1.00 0.00 C ATOM 733 CD1 ILE A 21430.701 59.905 2.944 1.00 0.00 C ATOM 734 H ILE A 214 33.759 62.079 3.9181.00 0.00 H ATOM 735 HA ILE A 214 33.245 60.281 6.083 1.00 0.00 H ATOM736 HB ILE A 214 33.432 59.816 3.130 1.00 0.00 H ATOM 737 1HG1 ILE A 21431.041 59.927 5.047 1.00 0.00 H ATOM 738 2HG1 ILE A 214 31.625 61.3704.185 1.00 0.00 H ATOM 739 1HG2 ILE A 214 32.289 57.713 3.545 1.00 0.00H ATOM 740 2HG2 ILE A 214 33.919 57.742 4.259 1.00 0.00 H ATOM 741 3HG2ILE A 214 32.489 57.943 5.298 1.00 0.00 H ATOM 742 1HD1 ILE A 214 29.71560.361 3.040 1.00 0.00 H ATOM 743 2HD1 ILE A 214 31.179 60.265 2.0331.00 0.00 H ATOM 744 3HD1 ILE A 214 30.596 58.822 2.896 1.00 0.00 H ATOM745 N LYS A 215 36.198 60.215 4.544 1.00 0.00 N ATOM 746 CA LYS A 21537.553 59.729 4.629 1.00 0.00 C ATOM 747 C LYS A 215 38.141 60.049 6.0071.00 0.00 C ATOM 748 O LYS A 215 38.822 59.206 6.602 1.00 0.00 O ATOM749 CB LYS A 215 38.394 60.304 3.483 1.00 0.00 C ATOM 750 CG LYS A 21539.829 59.776 3.465 1.00 0.00 C ATOM 751 CD LYS A 215 39.908 58.2733.177 1.00 0.00 C ATOM 752 CE LYS A 215 41.270 57.754 3.628 1.00 0.00 CATOM 753 NZ LYS A 215 41.382 56.304 3.400 1.00 0.00 N1+ ATOM 754 H LYS A215 35.988 60.940 3.874 1.00 0.00 H ATOM 755 HA LYS A 215 37.573 58.6644.396 1.00 0.00 H ATOM 756 1HB LYS A 215 37.936 60.043 2.529 1.00 0.00 HATOM 757 2HB LYS A 215 38.444 61.389 3.577 1.00 0.00 H ATOM 758 1HG LYSA 215 40.397 60.292 2.691 1.00 0.00 H ATOM 759 2HG LYS A 215 40.29459.953 4.435 1.00 0.00 H ATOM 760 1HD LYS A 215 39.118 57.756 3.723 1.000.00 H ATOM 761 2HD LYS A 215 39.783 58.100 2.108 1.00 0.00 H ATOM 7621HE LYS A 215 42.056 58.258 3.065 1.00 0.00 H ATOM 763 2HE LYS A 21541.401 57.952 4.691 1.00 0.00 H ATOM 764 1HZ LYS A 215 42.290 55.9843.705 1.00 0.00 H ATOM 765 2HZ LYS A 215 40.663 55.824 3.923 1.00 0.00 HATOM 766 3HZ LYS A 215 41.270 56.107 2.416 1.00 0.00 H ATOM 767 N GLU A216 37.876 61.252 6.515 1.00 0.00 N ATOM 768 CA GLU A 216 38.435 61.7587.755 1.00 0.00 C ATOM 769 C GLU A 216 37.367 61.890 8.839 1.00 0.00 CATOM 770 O GLU A 216 37.433 62.761 9.702 1.00 0.00 O ATOM 771 CB GLU A216 39.290 63.007 7.501 1.00 0.00 C ATOM 772 CG GLU A 216 40.502 62.6816.602 1.00 0.00 C ATOM 773 CD GLU A 216 41.312 61.515 7.148 1.00 0.00 CATOM 774 OE1 GLU A 216 41.524 61.472 8.379 1.00 0.00 O ATOM 775 OE2 GLUA 216 41.550 60.537 6.408 1.00 0.00 O1− ATOM 776 H GLU A 216 37.25061.878 6.029 1.00 0.00 H ATOM 777 HA GLU A 216 39.327 61.187 8.012 1.000.00 H ATOM 778 1HB GLU A 216 38.685 63.767 7.007 1.00 0.00 H ATOM 7792HB GLU A 216 39.657 63.396 8.451 1.00 0.00 H ATOM 780 1HG GLU A 21640.154 62.417 5.603 1.00 0.00 H ATOM 781 2HG GLU A 216 41.155 63.5516.541 1.00 0.00 H ATOM 782 N LYS A 217 36.498 60.878 8.884 1.00 0.00 NATOM 783 CA LYS A 217 36.071 60.255 10.127 1.00 0.00 C ATOM 784 C LYS A217 35.284 61.217 11.024 1.00 0.00 C ATOM 785 O LYS A 217 35.485 61.23212.237 1.00 0.00 O ATOM 786 CB LYS A 217 37.304 59.673 10.855 1.00 0.00C ATOM 787 CG LYS A 217 38.153 58.725 9.981 1.00 0.00 C ATOM 788 CD LYSA 217 39.587 58.599 10.527 1.00 0.00 C ATOM 789 CE LYS A 217 40.57358.009 9.502 1.00 0.00 C ATOM 790 NZ LYS A 217 40.866 58.949 8.400 1.000.00 N1+ ATOM 791 H LYS A 217 36.105 60.511 8.029 1.00 0.00 H ATOM 792HA LYS A 217 35.499 59.354 9.905 1.00 0.00 H ATOM 793 1HB LYS A 21737.954 60.486 11.177 1.00 0.00 H ATOM 794 2HB LYS A 217 36.977 59.10411.726 1.00 0.00 H ATOM 795 1HG LYS A 217 37.697 57.735 9.969 1.00 0.00H ATOM 796 2HG LYS A 217 38.202 59.114 8.964 1.00 0.00 H ATOM 797 1HDLYS A 217 39.956 59.584 10.812 1.00 0.00 H ATOM 798 2HD LYS A 217 39.58857.945 11.400 1.00 0.00 H ATOM 799 1HE LYS A 217 41.514 57.768 9.9981.00 0.00 H ATOM 800 2HE LYS A 217 40.149 57.103 9.068 1.00 0.00 H ATOM801 1HZ LYS A 217 41.514 58.521 7.755 1.00 0.00 H ATOM 802 2HZ LYS A 21740.010 59.177 7.915 1.00 0.00 H ATOM 803 3HZ LYS A 217 41.273 59.7938.776 1.00 0.00 H ATOM 804 N ARG A 218 34.359 61.971 10.435 1.00 0.00 NATOM 805 CA ARG A 218 33.481 62.886 11.147 1.00 0.00 C ATOM 806 C ARG A218 32.060 62.589 10.684 1.00 0.00 C ATOM 807 O ARG A 218 31.800 62.6119.482 1.00 0.00 O ATOM 808 CB ARG A 218 33.851 64.331 10.795 1.00 0.00 CATOM 809 CG ARG A 218 35.202 64.771 11.381 1.00 0.00 C ATOM 810 CD ARG A218 35.125 65.172 12.864 1.00 0.00 C ATOM 811 NE ARG A 218 34.131 66.22713.125 1.00 0.00 N ATOM 812 CZ ARG A 218 34.188 67.503 12.729 1.00 0.00C ATOM 813 NH1 ARG A 218 35.228 67.927 12.011 1.00 0.00 N1+ ATOM 814 NH2ARG A 218 33.200 68.345 12.995 1.00 0.00 N ATOM 815 H ARG A 218 34.23561.927 9.434 1.00 0.00 H ATOM 816 HA ARG A 218 33.565 62.710 12.220 1.000.00 H ATOM 817 1HB ARG A 218 33.912 64.438 9.712 1.00 0.00 H ATOM 8182HB ARG A 218 33.089 65.007 11.184 1.00 0.00 H ATOM 819 1HG ARG A 21835.917 63.953 11.301 1.00 0.00 H ATOM 820 2HG ARG A 218 35.574 65.63410.829 1.00 0.00 H ATOM 821 1HD ARG A 218 34.850 64.303 13.462 1.00 0.00H ATOM 822 2HD ARG A 218 36.096 65.544 13.191 1.00 0.00 H ATOM 823 HEARG A 218 33.342 65.901 13.665 1.00 0.00 H ATOM 824 1HH1 ARG A 21835.274 68.890 11.709 1.00 0.00 H ATOM 825 2HH1 ARG A 218 35.969 67.28511.768 1.00 0.00 H ATOM 826 1HH2 ARG A 218 33.258 69.306 12.688 1.000.00 H ATOM 827 2HH2 ARG A 218 32.388 68.027 13.505 1.00 0.00 H ATOM 828N ASP A 219 31.163 62.301 11.628 1.00 0.00 N ATOM 829 CA ASP A 21929.793 61.909 11.335 1.00 0.00 C ATOM 830 C ASP A 219 29.087 63.03910.577 1.00 0.00 C ATOM 831 O ASP A 219 29.419 64.217 10.735 1.00 0.00 OATOM 832 CB ASP A 219 29.075 61.415 12.608 1.00 0.00 C ATOM 833 CG ASP A219 29.380 59.951 12.922 1.00 0.00 C ATOM 834 OD1 ASP A 219 30.30759.393 12.299 1.00 0.00 O ATOM 835 OD2 ASP A 219 28.643 59.327 13.7151.00 0.00 O1− ATOM 836 H ASP A 219 31.423 62.350 12.603 1.00 0.00 H ATOM837 HA ASP A 219 29.789 60.930 10.855 1.00 0.00 H ATOM 838 1HB ASP A 21929.393 62.014 13.461 1.00 0.00 H ATOM 839 2HB ASP A 219 27.997 61.51212.478 1.00 0.00 H ATOM 840 N LEU A 220 28.168 62.679 9.682 1.00 0.00 NATOM 841 CA LEU A 220 27.842 63.509 8.531 1.00 0.00 C ATOM 842 C LEU A220 26.334 63.543 8.301 1.00 0.00 C ATOM 843 O LEU A 220 25.679 62.5028.282 1.00 0.00 O ATOM 844 CB LEU A 220 28.568 62.932 7.303 1.00 0.00 CATOM 845 CG LEU A 220 28.181 63.556 5.948 1.00 0.00 C ATOM 846 CD1 LEU A220 28.521 65.049 5.869 1.00 0.00 C ATOM 847 CD2 LEU A 220 28.932 62.8244.830 1.00 0.00 C ATOM 848 H LEU A 220 27.672 61.806 9.791 1.00 0.00 HATOM 849 HA LEU A 220 28.218 64.519 8.693 1.00 0.00 H ATOM 850 1HB LEU A220 29.643 63.080 7.413 1.00 0.00 H ATOM 851 2HB LEU A 220 28.355 61.8667.222 1.00 0.00 H ATOM 852 HG LEU A 220 27.109 63.440 5.787 1.00 0.00 HATOM 853 1HD1 LEU A 220 28.228 65.438 4.894 1.00 0.00 H ATOM 854 2HD1LEU A 220 27.984 65.586 6.651 1.00 0.00 H ATOM 855 3HD1 LEU A 220 29.59465.185 6.006 1.00 0.00 H ATOM 856 1HD2 LEU A 220 28.664 63.258 3.8671.00 0.00 H ATOM 857 2HD2 LEU A 220 30.006 62.923 4.988 1.00 0.00 H ATOM858 3HD2 LEU A 220 28.660 61.768 4.841 1.00 0.00 H ATOM 859 N MET A 22125.811 64.741 8.040 1.00 0.00 N ATOM 860 CA MET A 221 24.512 64.9497.428 1.00 0.00 C ATOM 861 C MET A 221 24.793 65.579 6.068 1.00 0.00 CATOM 862 O MET A 221 25.418 66.636 6.016 1.00 0.00 O ATOM 863 CB MET A221 23.701 65.911 8.302 1.00 0.00 C ATOM 864 CG MET A 221 22.294 66.1797.764 1.00 0.00 C ATOM 865 SD MET A 221 21.200 64.741 7.836 1.00 0.00 SATOM 866 CE MET A 221 20.778 64.575 6.086 1.00 0.00 C ATOM 867 H MET A221 26.327 65.578 8.272 1.00 0.00 H ATOM 868 HA MET A 221 24.013 63.9887.298 1.00 0.00 H ATOM 869 1HB MET A 221 23.594 65.492 9.303 1.00 0.00 HATOM 870 2HB MET A 221 24.216 66.870 8.363 1.00 0.00 H ATOM 871 1HG META 221 21.826 66.971 8.348 1.00 0.00 H ATOM 872 2HG MET A 221 22.35666.486 6.720 1.00 0.00 H ATOM 873 1HE MET A 221 20.104 63.728 5.953 1.000.00 H ATOM 874 2HE MET A 221 20.288 65.486 5.741 1.00 0.00 H ATOM 8753HE MET A 221 21.686 64.410 5.506 1.00 0.00 H ATOM 876 N ALA A 22224.347 64.959 4.980 1.00 0.00 N ATOM 877 CA ALA A 222 24.584 65.4293.627 1.00 0.00 C ATOM 878 C ALA A 222 23.273 65.385 2.846 1.00 0.00 CATOM 879 O ALA A 222 22.987 64.419 2.143 1.00 0.00 O ATOM 880 CB ALA A222 25.652 64.546 2.983 1.00 0.00 C ATOM 881 H ALA A 222 23.809 64.1085.068 1.00 0.00 H ATOM 882 HA ALA A 222 24.990 66.440 3.659 1.00 0.00 HATOM 883 1HB ALA A 222 25.841 64.887 1.965 1.00 0.00 H ATOM 884 2HB ALAA 222 26.573 64.607 3.563 1.00 0.00 H ATOM 885 3HB ALA A 222 25.30663.513 2.960 1.00 0.00 H ATOM 886 N CYS A 223 22.484 66.452 2.939 1.000.00 N ATOM 887 CA CYS A 223 21.190 66.511 2.278 1.00 0.00 C ATOM 888 CCYS A 223 21.400 66.872 0.806 1.00 0.00 C ATOM 889 O CYS A 223 22.09867.839 0.503 1.00 0.00 O ATOM 890 CB CYS A 223 20.293 67.531 2.991 1.000.00 C ATOM 891 SG CYS A 223 18.814 67.867 2.002 1.00 0.00 S ATOM 892 HCYS A 223 22.778 67.253 3.479 1.00 0.00 H ATOM 893 HA CYS A 223 20.68065.555 2.392 1.00 0.00 H ATOM 894 1HB CYS A 223 19.991 67.136 3.960 1.000.00 H ATOM 895 2HB CYS A 223 20.843 68.462 3.135 1.00 0.00 H ATOM 896HG CYS A 223 18.181 68.600 2.524 1.00 0.00 H ATOM 897 N ALA A 224 20.78766.149 −0.130 1.00 0.00 N ATOM 898 CA ALA A 224 20.885 66.493 −1.5381.00 0.00 C ATOM 899 C ALA A 224 19.762 65.830 −2.329 1.00 0.00 C ATOM900 O ALA A 224 19.564 64.622 −2.231 1.00 0.00 O ATOM 901 CB ALA A 22422.248 66.060 −2.090 1.00 0.00 C ATOM 902 H ALA A 224 20.239 65.3430.134 1.00 0.00 H ATOM 903 HA ALA A 224 20.842 67.576 −1.652 1.00 0.00 HATOM 904 1HB ALA A 224 22.313 66.322 −3.146 1.00 0.00 H ATOM 905 2HB ALAA 224 23.041 66.568 −1.541 1.00 0.00 H ATOM 906 3HB ALA A 224 22.36164.982 −1.976 1.00 0.00 H ATOM 907 N GLN A 225 19.052 66.602 −3.148 1.000.00 N ATOM 908 CA GLN A 225 18.011 66.070 −4.016 1.00 0.00 C ATOM 909 CGLN A 225 18.551 64.940 −4.907 1.00 0.00 C ATOM 910 O GLN A 225 19.74164.912 −5.232 1.00 0.00 O ATOM 911 CB GLN A 225 17.413 67.202 −4.8631.00 0.00 C ATOM 912 CG GLN A 225 18.470 68.003 −5.638 1.00 0.00 C ATOM913 CD GLN A 225 17.818 68.910 −6.670 1.00 0.00 C ATOM 914 NE2 GLN A 22517.664 70.190 −6.358 1.00 0.00 N ATOM 915 OE1 GLN A 225 17.449 68.463−7.751 1.00 0.00 O ATOM 916 H GLN A 225 19.227 67.596 −3.183 1.00 0.00 HATOM 917 HA GLN A 225 17.172 65.728 −3.410 1.00 0.00 H ATOM 918 1HB GLNA 225 16.719 66.782 −5.592 1.00 0.00 H ATOM 919 2HB GLN A 225 16.88167.899 −4.216 1.00 0.00 H ATOM 920 1HG GLN A 225 19.042 68.618 −4.9431.00 0.00 H ATOM 921 2HG GLN A 225 19.142 67.316 −6.152 1.00 0.00 H ATOM922 1HE2 GLN A 225 17.236 70.823 −7.018 1.00 0.00 H ATOM 923 2HE2 GLN A225 17.976 70.532 −5.460 1.00 0.00 H ATOM 924 N THR A 226 17.683 64.025−5.352 1.00 0.00 N ATOM 925 CA THR A 226 18.044 63.049 −6.365 1.00 0.00C ATOM 926 C THR A 226 18.554 63.810 −7.602 1.00 0.00 C ATOM 927 O THR A226 17.775 64.430 −8.323 1.00 0.00 O ATOM 928 CB THR A 226 16.816 62.179−6.698 1.00 0.00 C ATOM 929 CG2 THR A 226 17.227 60.752 −7.064 1.00 0.00C ATOM 930 OG1 THR A 226 15.894 62.136 −5.621 1.00 0.00 O ATOM 931 H THRA 226 16.743 63.999 −4.982 1.00 0.00 H ATOM 932 HA THR A 226 18.80262.374 −5.967 1.00 0.00 H ATOM 933 HB THR A 226 16.258 62.636 −7.5151.00 0.00 H ATOM 934 1HG2 THR A 226 16.337 60.165 −7.293 1.00 0.00 HATOM 935 2HG2 THR A 226 17.881 60.774 −7.935 1.00 0.00 H ATOM 936 3HG2THR A 226 17.755 60.299 −6.225 1.00 0.00 H ATOM 937 HG1 THR A 226 15.14461.587 −5.863 1.00 0.00 H ATOM 938 N GLY A 227 19.865 63.807 −7.822 1.000.00 N ATOM 939 CA GLY A 227 20.512 64.935 −8.462 1.00 0.00 C ATOM 940 CGLY A 227 22.008 64.645 −8.481 1.00 0.00 C ATOM 941 O GLY A 227 22.44263.739 −9.200 1.00 0.00 O ATOM 942 H GLY A 227 20.423 63.013 −7.542 1.000.00 H ATOM 943 1HA GLY A 227 20.130 65.045 −9.476 1.00 0.00 H ATOM 9442HA GLY A 227 20.305 65.843 −7.895 1.00 0.00 H ATOM 945 N SER A 22822.780 65.323 −7.633 1.00 0.00 N ATOM 946 CA SER A 228 24.234 65.300−7.633 1.00 0.00 C ATOM 947 C SER A 228 24.863 63.984 −7.130 1.00 0.00 CATOM 948 O SER A 228 25.941 64.007 −6.538 1.00 0.00 O ATOM 949 CB SER A228 24.722 66.472 −6.771 1.00 0.00 C ATOM 950 OG SER A 228 24.226 67.710−7.238 1.00 0.00 O ATOM 951 H SER A 228 22.360 65.907 −6.924 1.00 0.00 HATOM 952 HA SER A 228 24.602 65.502 −8.639 1.00 0.00 H ATOM 953 1HB SERA 228 24.383 66.334 −5.744 1.00 0.00 H ATOM 954 2HB SER A 228 25.81166.511 −6.792 1.00 0.00 H ATOM 955 HG SER A 228 24.551 68.418 −6.6771.00 0.00 H ATOM 956 N GLY A 229 24.254 62.826 −7.387 1.00 0.00 N ATOM957 CA GLY A 229 24.921 61.541 −7.240 1.00 0.00 C ATOM 958 C GLY A 22925.317 61.222 −5.796 1.00 0.00 C ATOM 959 O GLY A 229 26.332 60.560−5.569 1.00 0.00 O ATOM 960 H GLY A 229 23.293 62.819 −7.697 1.00 0.00 HATOM 961 1HA GLY A 229 24.257 60.746 −7.580 1.00 0.00 H ATOM 962 2HA GLYA 229 25.832 61.533 −7.839 1.00 0.00 H ATOM 963 N LYS A 230 24.50261.647 −4.825 1.00 0.00 N ATOM 964 CA LYS A 230 24.684 61.288 −3.4231.00 0.00 C ATOM 965 C LYS A 230 24.821 59.772 −3.269 1.00 0.00 C ATOM966 O LYS A 230 25.666 59.290 −2.522 1.00 0.00 O ATOM 967 CB LYS A 23023.530 61.831 −2.571 1.00 0.00 C ATOM 968 CG LYS A 230 22.151 61.274−2.955 1.00 0.00 C ATOM 969 CD LYS A 230 21.072 61.917 −2.082 1.00 0.00C ATOM 970 CE LYS A 230 19.661 61.665 −2.631 1.00 0.00 C ATOM 971 NZ LYSA 230 19.369 60.230 −2.811 1.00 0.00 N1+ ATOM 972 H LYS A 230 23.71862.243 −5.049 1.00 0.00 H ATOM 973 HA LYS A 230 25.549 61.817 −3.0221.00 0.00 H ATOM 974 1HB LYS A 230 23.699 61.575 −1.525 1.00 0.00 H ATOM975 2HB LYS A 230 23.479 62.915 −2.676 1.00 0.00 H ATOM 976 1HG LYS A230 21.947 61.498 −4.003 1.00 0.00 H ATOM 977 2HG LYS A 230 22.13960.195 −2.806 1.00 0.00 H ATOM 978 1HD LYS A 230 21.125 61.503 −1.0761.00 0.00 H ATOM 979 2HD LYS A 230 21.233 62.994 −2.040 1.00 0.00 H ATOM980 1HE LYS A 230 18.924 62.071 −1.939 1.00 0.00 H ATOM 981 2HE LYS A230 19.555 62.151 −3.601 1.00 0.00 H ATOM 982 1HZ LYS A 230 18.43260.120 −3.172 1.00 0.00 H ATOM 983 2HZ LYS A 230 20.030 59.830 −3.4621.00 0.00 H ATOM 984 3HZ LYS A 230 19.444 59.757 −1.922 1.00 0.00 H ATOM985 N THR A 231 24.011 59.037 −4.026 1.00 0.00 N ATOM 986 CA THR A 23123.815 57.602 −3.941 1.00 0.00 C ATOM 987 C THR A 231 25.078 56.820−4.348 1.00 0.00 C ATOM 988 O THR A 231 25.094 55.592 −4.295 1.00 0.00 OATOM 989 CB THR A 231 22.590 57.314 −4.830 1.00 0.00 C ATOM 990 CG2 THRA 231 22.007 55.908 −4.678 1.00 0.00 C ATOM 991 OG1 THR A 231 21.57858.256 −4.495 1.00 0.00 O ATOM 992 H THR A 231 23.455 59.478 −4.745 1.000.00 H ATOM 993 HA THR A 231 23.492 57.337 −2.934 1.00 0.00 H ATOM 994HB THR A 231 22.863 57.440 −5.878 1.00 0.00 H ATOM 995 1HG2 THR A 23121.149 55.796 −5.341 1.00 0.00 H ATOM 996 2HG2 THR A 231 22.766 55.170−4.938 1.00 0.00 H ATOM 997 3HG2 THR A 231 21.690 55.756 −3.647 1.000.00 H ATOM 998 HG1 THR A 231 20.801 58.098 −5.037 1.00 0.00 H ATOM 999N ALA A 232 26.140 57.513 −4.773 1.00 0.00 N ATOM 1000 CA ALA A 23227.437 56.917 −5.048 1.00 0.00 C ATOM 1001 C ALA A 232 28.540 57.676−4.305 1.00 0.00 C ATOM 1002 O ALA A 232 29.715 57.322 −4.398 1.00 0.00O ATOM 1003 CB ALA A 232 27.693 56.951 −6.558 1.00 0.00 C ATOM 1004 HALA A 232 26.066 58.510 −4.920 1.00 0.00 H ATOM 1005 HA ALA A 232 27.43055.871 −4.742 1.00 0.00 H ATOM 1006 1HB ALA A 232 28.664 56.505 −6.7721.00 0.00 H ATOM 1007 2HB ALA A 232 26.914 56.387 −7.071 1.00 0.00 HATOM 1008 3HB ALA A 232 27.682 57.983 −6.906 1.00 0.00 H ATOM 1009 N ALAA 233 28.185 58.748 −3.597 1.00 0.00 N ATOM 1010 CA ALA A 233 29.15359.681 −3.050 1.00 0.00 C ATOM 1011 C ALA A 233 29.873 59.069 −1.8581.00 0.00 C ATOM 1012 O ALA A 233 31.019 59.410 −1.577 1.00 0.00 O ATOM1013 CB ALA A 233 28.451 60.972 −2.623 1.00 0.00 C ATOM 1014 H ALA A 23327.208 58.938 −3.424 1.00 0.00 H ATOM 1015 HA ALA A 233 29.874 59.952−3.821 1.00 0.00 H ATOM 1016 1HB ALA A 233 29.184 61.667 −2.213 1.000.00 H ATOM 1017 2HB ALA A 233 27.966 61.425 −3.488 1.00 0.00 H ATOM1018 3HB ALA A 233 27.701 60.746 −1.865 1.00 0.00 H ATOM 1019 N PHE A234 29.174 58.196 −1.140 1.00 0.00 N ATOM 1020 CA PHE A 234 29.68557.561 0.056 1.00 0.00 C ATOM 1021 C PHE A 234 30.371 56.244 −0.297 1.000.00 C ATOM 1022 O PHE A 234 31.084 55.687 0.529 1.00 0.00 O ATOM 1023CB PHE A 234 28.536 57.341 1.043 1.00 0.00 C ATOM 1024 CG PHE A 23427.297 56.711 0.438 1.00 0.00 C ATOM 1025 CD1 PHE A 234 27.232 55.3230.213 1.00 0.00 C ATOM 1026 CD2 PHE A 234 26.188 57.508 0.091 1.00 0.00C ATOM 1027 CE1 PHE A 234 26.077 54.743 −0.336 1.00 0.00 C ATOM 1028 CE2PHE A 234 25.027 56.929 −0.443 1.00 0.00 C ATOM 1029 CZ PHE A 234 24.97155.545 −0.662 1.00 0.00 C ATOM 1030 H PHE A 234 28.236 57.947 −1.4221.00 0.00 H ATOM 1031 HA PHE A 234 30.371 58.239 0.564 1.00 0.00 H ATOM1032 1HB PHE A 234 28.867 56.681 1.845 1.00 0.00 H ATOM 1033 2HB PHE A234 28.230 58.299 1.465 1.00 0.00 H ATOM 1034 HD1 PHE A 234 28.07654.696 0.462 1.00 0.00 H ATOM 1035 HD2 PHE A 234 26.226 58.578 0.2351.00 0.00 H ATOM 1036 HE1 PHE A 234 26.039 53.677 −0.509 1.00 0.00 HATOM 1037 HE2 PHE A 234 24.177 57.549 −0.685 1.00 0.00 H ATOM 1038 HZPHE A 234 24.082 55.095 −1.079 1.00 0.00 H ATOM 1039 N LEU A 235 30.15755.721 −1.504 1.00 0.00 N ATOM 1040 CA LEU A 235 30.708 54.426 −1.8671.00 0.00 C ATOM 1041 C LEU A 235 32.224 54.529 −2.000 1.00 0.00 C ATOM1042 O LEU A 235 32.951 53.752 −1.388 1.00 0.00 O ATOM 1043 CB LEU A 23530.069 53.888 −3.154 1.00 0.00 C ATOM 1044 CG LEU A 235 28.600 53.471−2.969 1.00 0.00 C ATOM 1045 CD1 LEU A 235 28.038 53.022 −4.320 1.000.00 C ATOM 1046 CD2 LEU A 235 28.461 52.313 −1.969 1.00 0.00 C ATOM1047 H LEU A 235 29.604 56.225 −2.183 1.00 0.00 H ATOM 1048 HA LEU A 23530.405 53.682 −1.130 1.00 0.00 H ATOM 1049 1HB LEU A 235 30.099 54.658−3.924 1.00 0.00 H ATOM 1050 2HB LEU A 235 30.620 53.012 −3.495 1.000.00 H ATOM 1051 HG LEU A 235 28.026 54.319 −2.595 1.00 0.00 H ATOM 10521HD1 LEU A 235 26.997 52.724 −4.200 1.00 0.00 H ATOM 1053 2HD1 LEU A 23528.101 53.845 −5.032 1.00 0.00 H ATOM 1054 3HD1 LEU A 235 28.617 52.176−4.692 1.00 0.00 H ATOM 1055 1HD2 LEU A 235 27.409 52.047 −1.865 1.000.00 H ATOM 1056 2HD2 LEU A 235 29.019 51.450 −2.332 1.00 0.00 H ATOM1057 3HD2 LEU A 235 28.855 52.619 −1.000 1.00 0.00 H ATOM 1058 N LEU A236 32.696 55.466 −2.821 1.00 0.00 N ATOM 1059 CA LEU A 236 34.12055.663 −3.048 1.00 0.00 C ATOM 1060 C LEU A 236 34.903 55.781 −1.7281.00 0.00 C ATOM 1061 O LEU A 236 35.898 55.076 −1.556 1.00 0.00 O ATOM1062 CB LEU A 236 34.376 56.841 −4.002 1.00 0.00 C ATOM 1063 CG LEU A236 33.635 56.740 −5.348 1.00 0.00 C ATOM 1064 CD1 LEU A 236 33.97957.968 −6.197 1.00 0.00 C ATOM 1065 CD2 LEU A 236 34.012 55.479 −6.1321.00 0.00 C ATOM 1066 H LEU A 236 32.058 56.073 −3.315 1.00 0.00 H ATOM1067 HA LEU A 236 34.493 54.885 −3.715 1.00 0.00 H ATOM 1068 1HB LEU A236 34.052 57.769 −3.529 1.00 0.00 H ATOM 1069 2HB LEU A 236 35.44056.902 −4.228 1.00 0.00 H ATOM 1070 HG LEU A 236 32.560 56.695 −5.1691.00 0.00 H ATOM 1071 1HD1 LEU A 236 33.460 57.907 −7.153 1.00 0.00 HATOM 1072 2HD1 LEU A 236 33.669 58.872 −5.672 1.00 0.00 H ATOM 1073 3HD1LEU A 236 35.055 58.000 −6.370 1.00 0.00 H ATOM 1074 1HD2 LEU A 23633.461 55.456 −7.072 1.00 0.00 H ATOM 1075 2HD2 LEU A 236 35.082 55.485−6.338 1.00 0.00 H ATOM 1076 3HD2 LEU A 236 33.760 54.596 −5.544 1.000.00 H ATOM 1077 N PRO A 237 34.501 56.633 −0.771 1.00 0.00 N ATOM 1078CA PRO A 237 35.275 56.797 0.442 1.00 0.00 C ATOM 1079 C PRO A 23735.127 55.560 1.325 1.00 0.00 C ATOM 1080 O PRO A 237 36.117 55.0911.872 1.00 0.00 O ATOM 1081 CB PRO A 237 34.760 58.064 1.126 1.00 0.00 CATOM 1082 CG PRO A 237 33.337 58.183 0.588 1.00 0.00 C ATOM 1083 CD PROA 237 33.495 57.676 −0.844 1.00 0.00 C ATOM 1084 HA PRO A 237 36.32056.970 0.186 1.00 0.00 H ATOM 1085 1HB PRO A 237 34.792 57.933 2.2071.00 0.00 H ATOM 1086 2HB PRO A 237 35.388 58.910 0.844 1.00 0.00 H ATOM1087 1HG PRO A 237 32.668 57.566 1.188 1.00 0.00 H ATOM 1088 2HG PRO A237 33.014 59.223 0.639 1.00 0.00 H ATOM 1089 1HD PRO A 237 33.83858.465 −1.513 1.00 0.00 H ATOM 1090 2HD PRO A 237 32.564 57.257 −1.2251.00 0.00 H ATOM 1091 N ILE A 238 33.928 54.989 1.451 1.00 0.00 N ATOM1092 CA ILE A 238 33.752 53.784 2.251 1.00 0.00 C ATOM 1093 C ILE A 23834.655 52.676 1.715 1.00 0.00 C ATOM 1094 O ILE A 238 35.204 51.8942.488 1.00 0.00 O ATOM 1095 CB ILE A 238 32.271 53.368 2.282 1.00 0.00 CATOM 1096 CG1 ILE A 238 31.533 54.338 3.220 1.00 0.00 C ATOM 1097 CG2ILE A 238 32.062 51.919 2.744 1.00 0.00 C ATOM 1098 CD1 ILE A 238 30.01454.203 3.132 1.00 0.00 C ATOM 1099 H ILE A 238 33.126 55.391 0.987 1.000.00 H ATOM 1100 HA ILE A 238 33.939 54.013 3.300 1.00 0.00 H ATOM 1101HB ILE A 238 31.866 53.390 1.271 1.00 0.00 H ATOM 1102 1HG1 ILE A 23831.825 54.140 4.252 1.00 0.00 H ATOM 1103 2HG1 ILE A 238 31.792 55.3642.961 1.00 0.00 H ATOM 1104 1HG2 ILE A 238 30.997 51.687 2.744 1.00 0.00H ATOM 1105 2HG2 ILE A 238 32.581 51.243 2.064 1.00 0.00 H ATOM 11063HG2 ILE A 238 32.461 51.797 3.751 1.00 0.00 H ATOM 1107 1HD1 ILE A 23829.545 54.911 3.815 1.00 0.00 H ATOM 1108 2HD1 ILE A 238 29.689 54.4132.113 1.00 0.00 H ATOM 1109 3HD1 ILE A 238 29.722 53.189 3.404 1.00 0.00H ATOM 1110 N LEU A 239 34.794 52.590 0.396 1.00 0.00 N ATOM 1111 CA LEUA 239 35.675 51.620 −0.215 1.00 0.00 C ATOM 1112 C LEU A 239 37.12951.986 0.091 1.00 0.00 C ATOM 1113 O LEU A 239 37.915 51.095 0.403 1.000.00 O ATOM 1114 CB LEU A 239 35.365 51.493 −1.710 1.00 0.00 C ATOM 1115CG LEU A 239 33.980 50.862 −1.953 1.00 0.00 C ATOM 1116 CD1 LEU A 23933.526 51.171 −3.380 1.00 0.00 C ATOM 1117 CD2 LEU A 239 33.994 49.340−1.762 1.00 0.00 C ATOM 1118 H LEU A 239 34.278 53.214 −0.208 1.00 0.00H ATOM 1119 HA LEU A 239 35.388 50.617 0.103 1.00 0.00 H ATOM 1120 1HBLEU A 239 35.377 52.482 −2.168 1.00 0.00 H ATOM 1121 2HB LEU A 23936.118 50.864 −2.185 1.00 0.00 H ATOM 1122 HG LEU A 239 33.265 51.267−1.237 1.00 0.00 H ATOM 1123 1HD1 LEU A 239 32.547 50.726 −3.555 1.000.00 H ATOM 1124 2HD1 LEU A 239 33.463 52.251 −3.515 1.00 0.00 H ATOM1125 3HD1 LEU A 239 34.245 50.758 −4.088 1.00 0.00 H ATOM 1126 1HD2 LEUA 239 32.996 48.941 −1.944 1.00 0.00 H ATOM 1127 2HD2 LEU A 239 34.69848.891 −2.464 1.00 0.00 H ATOM 1128 3HD2 LEU A 239 34.299 49.103 −0.7421.00 0.00 H ATOM 1129 N SER A 240 37.490 53.274 0.067 1.00 0.00 N ATOM1130 CA SER A 240 38.789 53.711 0.567 1.00 0.00 C ATOM 1131 C SER A 24039.004 53.187 1.992 1.00 0.00 C ATOM 1132 O SER A 240 40.069 52.6592.297 1.00 0.00 O ATOM 1133 CB SER A 240 38.956 55.242 0.509 1.00 0.00 CATOM 1134 OG SER A 240 40.271 55.647 0.866 1.00 0.00 O ATOM 1135 H SER A240 36.858 53.969 −0.304 1.00 0.00 H ATOM 1136 HA SER A 240 39.57153.389 −0.121 1.00 0.00 H ATOM 1137 1HB SER A 240 38.756 55.592 −0.5041.00 0.00 H ATOM 1138 2HB SER A 240 38.256 55.711 1.200 1.00 0.00 H ATOM1139 HG SER A 240 40.335 56.604 0.818 1.00 0.00 H ATOM 1140 N GLN A 24137.997 53.276 2.865 1.00 0.00 N ATOM 1141 CA GLN A 241 38.109 52.7954.240 1.00 0.00 C ATOM 1142 C GLN A 241 38.088 51.262 4.322 1.00 0.00 CATOM 1143 O GLN A 241 38.033 50.698 5.415 1.00 0.00 O ATOM 1144 CB GLN A241 37.005 53.369 5.135 1.00 0.00 C ATOM 1145 CG GLN A 241 36.801 54.8885.108 1.00 0.00 C ATOM 1146 CD GLN A 241 38.015 55.722 5.492 1.00 0.00 CATOM 1147 NE2 GLN A 241 37.778 56.760 6.278 1.00 0.00 N ATOM 1148 OE1GLN A 241 39.140 55.495 5.043 1.00 0.00 O ATOM 1149 H GLN A 241 37.11953.688 2.583 1.00 0.00 H ATOM 1150 HA GLN A 241 39.016 53.194 4.693 1.000.00 H ATOM 1151 1HB GLN A 241 36.044 52.941 4.848 1.00 0.00 H ATOM 11522HB GLN A 241 37.215 53.122 6.176 1.00 0.00 H ATOM 1153 1HG GLN A 24136.522 55.200 4.102 1.00 0.00 H ATOM 1154 2HG GLN A 241 36.010 55.1625.806 1.00 0.00 H ATOM 1155 1HE2 GLN A 241 38.539 57.356 6.571 1.00 0.00H ATOM 1156 2HE2 GLN A 241 36.836 56.956 6.585 1.00 0.00 H ATOM 1157 NILE A 242 38.115 50.566 3.186 1.00 0.00 N ATOM 1158 CA ILE A 242 38.31349.133 3.115 1.00 0.00 C ATOM 1159 C ILE A 242 39.590 48.864 2.302 1.000.00 C ATOM 1160 O ILE A 242 40.084 47.735 2.277 1.00 0.00 O ATOM 1161CB ILE A 242 37.045 48.444 2.563 1.00 0.00 C ATOM 1162 CG1 ILE A 24235.831 48.732 3.470 1.00 0.00 C ATOM 1163 CG2 ILE A 242 37.255 46.9242.491 1.00 0.00 C ATOM 1164 CD1 ILE A 242 34.483 48.423 2.808 1.00 0.00C ATOM 1165 H ILE A 242 37.992 51.039 2.302 1.00 0.00 H ATOM 1166 HA ILEA 242 38.313 48.715 4.121 1.00 0.00 H ATOM 1167 HB ILE A 242 36.83648.816 1.560 1.00 0.00 H ATOM 1168 1HG1 ILE A 242 35.897 48.123 4.3721.00 0.00 H ATOM 1169 2HG1 ILE A 242 35.824 49.787 3.745 1.00 0.00 HATOM 1170 1HG2 ILE A 242 36.355 46.450 2.100 1.00 0.00 H ATOM 1171 2HG2ILE A 242 38.096 46.703 1.833 1.00 0.00 H ATOM 1172 3HG2 ILE A 24237.464 46.538 3.489 1.00 0.00 H ATOM 1173 1HD1 ILE A 242 33.675 48.6503.504 1.00 0.00 H ATOM 1174 2HD1 ILE A 242 34.370 49.032 1.911 1.00 0.00H ATOM 1175 3HD1 ILE A 242 34.443 47.368 2.537 1.00 0.00 H ATOM 1176 NTYR A 243 40.187 49.898 1.713 1.00 0.00 N ATOM 1177 CA TYR A 243 41.50049.888 1.076 1.00 0.00 C ATOM 1178 C TYR A 243 42.446 50.665 1.998 1.000.00 C ATOM 1179 O TYR A 243 43.404 51.297 1.567 1.00 0.00 O ATOM 1180CB TYR A 243 41.405 50.476 −0.342 1.00 0.00 C ATOM 1181 CG TYR A 24340.296 49.900 −1.215 1.00 0.00 C ATOM 1182 CD1 TYR A 243 39.827 48.584−1.027 1.00 0.00 C ATOM 1183 CD2 TYR A 243 39.693 50.684 −2.218 1.000.00 C ATOM 1184 CE1 TYR A 243 38.738 48.097 −1.762 1.00 0.00 C ATOM1185 CE2 TYR A 243 38.632 50.178 −2.991 1.00 0.00 C ATOM 1186 CZ TYR A243 38.136 48.881 −2.757 1.00 0.00 C ATOM 1187 OH TYR A 243 37.09548.364 −3.474 1.00 0.00 O ATOM 1188 H TYR A 243 39.725 50.795 1.679 1.000.00 H ATOM 1189 HA TYR A 243 41.809 48.859 0.895 1.00 0.00 H ATOM 11901HB TYR A 243 41.222 51.549 −0.280 1.00 0.00 H ATOM 1191 2HB TYR A 24342.340 50.298 −0.874 1.00 0.00 H ATOM 1192 HD1 TYR A 243 40.307 47.937−0.309 1.00 0.00 H ATOM 1193 HD2 TYR A 243 40.045 51.689 −2.402 1.000.00 H ATOM 1194 HE1 TYR A 243 38.352 47.108 −1.566 1.00 0.00 H ATOM1195 HE2 TYR A 243 38.193 50.785 −3.769 1.00 0.00 H ATOM 1196 HH TYR A243 36.792 49.014 −4.112 1.00 0.00 H ATOM 1197 N SER A 244 42.129 50.5773.288 1.00 0.00 N ATOM 1198 CA SER A 244 42.651 51.258 4.453 1.00 0.00 CATOM 1199 C SER A 244 41.782 50.695 5.594 1.00 0.00 C ATOM 1200 O SER A244 41.188 49.622 5.406 1.00 0.00 O ATOM 1201 CB SER A 244 42.512 52.7794.288 1.00 0.00 C ATOM 1202 OG SER A 244 43.178 53.491 5.313 1.00 0.00 OATOM 1203 H SER A 244 41.402 49.942 3.587 1.00 0.00 H ATOM 1204 HA SER A244 43.710 51.028 4.564 1.00 0.00 H ATOM 1205 1HB SER A 244 42.94053.082 3.332 1.00 0.00 H ATOM 1206 2HB SER A 244 41.457 53.053 4.3161.00 0.00 H ATOM 1207 HG SER A 244 43.067 54.434 5.173 1.00 0.00 H ATOM1208 N ASP A 245 41.685 51.427 6.712 1.00 0.00 N ATOM 1209 CA ASP A 24540.956 51.110 7.948 1.00 0.00 C ATOM 1210 C ASP A 245 40.531 49.6428.056 1.00 0.00 C ATOM 1211 O ASP A 245 41.306 48.823 8.551 1.00 0.00 OATOM 1212 CB ASP A 245 39.779 52.075 8.184 1.00 0.00 C ATOM 1213 CG ASPA 245 38.905 51.658 9.368 1.00 0.00 C ATOM 1214 OD1 ASP A 245 37.67551.858 9.265 1.00 0.00 O ATOM 1215 OD2 ASP A 245 39.448 51.130 10.3581.00 0.00 O1− ATOM 1216 H ASP A 245 42.152 52.320 6.773 1.00 0.00 H ATOM1217 HA ASP A 245 41.525 51.465 8.807 1.00 0.00 H ATOM 1218 1HB ASP A245 40.163 53.075 8.387 1.00 0.00 H ATOM 1219 2HB ASP A 245 39.14852.103 7.296 1.00 0.00 H ATOM 1220 N GLY A 246 39.306 49.342 7.601 1.000.00 N ATOM 1221 CA GLY A 246 38.538 48.134 7.842 1.00 0.00 C ATOM 1222C GLY A 246 39.412 46.949 8.261 1.00 0.00 C ATOM 1223 O GLY A 246 39.98546.301 7.384 1.00 0.00 O ATOM 1224 H GLY A 246 38.809 49.998 7.016 1.000.00 H ATOM 1225 1HA GLY A 246 37.817 48.313 8.639 1.00 0.00 H ATOM 12262HA GLY A 246 38.010 47.851 6.931 1.00 0.00 H ATOM 1227 N PRO A 24739.529 46.638 9.561 1.00 0.00 N ATOM 1228 CA PRO A 247 40.711 45.91810.008 1.00 0.00 C ATOM 1229 C PRO A 247 40.835 44.482 9.482 1.00 0.00 CATOM 1230 O PRO A 247 39.901 43.901 8.924 1.00 0.00 O ATOM 1231 CB PRO A247 40.660 45.971 11.533 1.00 0.00 C ATOM 1232 CG PRO A 247 40.09547.370 11.770 1.00 0.00 C ATOM 1233 CD PRO A 247 39.100 47.546 10.6221.00 0.00 C ATOM 1234 HA PRO A 247 41.604 46.484 9.742 1.00 0.00 H ATOM1235 1HB PRO A 247 40.012 45.177 11.904 1.00 0.00 H ATOM 1236 2HB PRO A247 41.664 45.838 11.936 1.00 0.00 H ATOM 1237 1HG PRO A 247 39.61447.407 12.747 1.00 0.00 H ATOM 1238 2HG PRO A 247 40.904 48.099 11.7361.00 0.00 H ATOM 1239 1HD PRO A 247 39.112 48.571 10.250 1.00 0.00 HATOM 1240 2HD PRO A 247 38.090 47.286 10.938 1.00 0.00 H ATOM 1241 N GLYA 248 42.024 43.910 9.657 1.00 0.00 N ATOM 1242 CA GLY A 248 42.37042.615 9.107 1.00 0.00 C ATOM 1243 C GLY A 248 41.581 41.494 9.784 1.000.00 C ATOM 1244 O GLY A 248 41.257 41.580 10.969 1.00 0.00 O ATOM 1245H GLY A 248 42.737 44.382 10.194 1.00 0.00 H ATOM 1246 1HA GLY A 24842.145 42.601 8.041 1.00 0.00 H ATOM 1247 2HA GLY A 248 43.433 42.4289.257 1.00 0.00 H ATOM 1248 N GLU A 249 41.296 40.431 9.027 1.00 0.00 NATOM 1249 CA GLU A 249 40.608 39.234 9.483 1.00 0.00 C ATOM 1250 C GLU A249 41.125 38.752 10.845 1.00 0.00 C ATOM 1251 O GLU A 249 40.334 38.38811.711 1.00 0.00 O ATOM 1252 CB GLU A 249 40.771 38.144 8.418 1.00 0.00C ATOM 1253 CG GLU A 249 39.870 38.408 7.198 1.00 0.00 C ATOM 1254 CDGLU A 249 38.482 37.828 7.409 1.00 0.00 C ATOM 1255 OE1 GLU A 249 37.47438.559 7.315 1.00 0.00 O ATOM 1256 OE2 GLU A 249 38.397 36.612 7.6771.00 0.00 O1− ATOM 1257 H GLU A 249 41.564 40.417 8.053 1.00 0.00 H ATOM1258 HA GLU A 249 39.536 39.427 9.530 1.00 0.00 H ATOM 1259 1HB GLU A249 41.807 38.117 8.081 1.00 0.00 H ATOM 1260 2HB GLU A 249 40.50137.177 8.843 1.00 0.00 H ATOM 1261 1HG GLU A 249 39.779 39.482 7.0391.00 0.00 H ATOM 1262 2HG GLU A 249 40.310 37.946 6.314 1.00 0.00 H ATOM1263 N ALA A 250 42.442 38.749 11.053 1.00 0.00 N ATOM 1264 CA ALA A 25043.035 38.279 12.298 1.00 0.00 C ATOM 1265 C ALA A 250 42.938 39.36813.373 1.00 0.00 C ATOM 1266 O ALA A 250 43.952 39.820 13.892 1.00 0.00O ATOM 1267 CB ALA A 250 44.485 37.858 12.040 1.00 0.00 C ATOM 1268 HALA A 250 43.068 39.081 10.334 1.00 0.00 H ATOM 1269 HA ALA A 250 42.54237.358 12.611 1.00 0.00 H ATOM 1270 1HB ALA A 250 44.933 37.506 12.9701.00 0.00 H ATOM 1271 2HB ALA A 250 44.506 37.057 11.301 1.00 0.00 HATOM 1272 3HB ALA A 250 45.051 38.712 11.666 1.00 0.00 H ATOM 1273 N LEUA 251 41.711 39.766 13.711 1.00 0.00 N ATOM 1274 CA LEU A 251 41.34040.820 14.647 1.00 0.00 C ATOM 1275 C LEU A 251 39.860 41.093 14.3941.00 0.00 C ATOM 1276 O LEU A 251 39.013 40.932 15.273 1.00 0.00 O ATOM1277 CB LEU A 251 42.185 42.097 14.465 1.00 0.00 C ATOM 1278 CG LEU A251 41.646 43.323 15.224 1.00 0.00 C ATOM 1279 CD1 LEU A 251 41.54743.066 16.733 1.00 0.00 C ATOM 1280 CD2 LEU A 251 42.580 44.513 14.9801.00 0.00 C ATOM 1281 H LEU A 251 40.904 39.319 13.299 1.00 0.00 H ATOM1282 HA LEU A 251 41.539 40.487 15.666 1.00 0.00 H ATOM 1283 1HB LEU A251 43.198 41.918 14.826 1.00 0.00 H ATOM 1284 2HB LEU A 251 42.21842.364 13.409 1.00 0.00 H ATOM 1285 HG LEU A 251 40.657 43.579 14.8451.00 0.00 H ATOM 1286 1HD1 LEU A 251 41.162 43.957 17.229 1.00 0.00 HATOM 1287 2HD1 LEU A 251 40.873 42.229 16.916 1.00 0.00 H ATOM 1288 3HD1LEU A 251 42.535 42.829 17.128 1.00 0.00 H ATOM 1289 1HD2 LEU A 25142.205 45.386 15.514 1.00 0.00 H ATOM 1290 2HD2 LEU A 251 43.581 44.27015.339 1.00 0.00 H ATOM 1291 3HD2 LEU A 251 42.621 44.731 13.912 1.000.00 H ATOM 1292 N ARG A 252 39.536 41.486 13.163 1.00 0.00 N ATOM 1293CA ARG A 252 38.164 41.678 12.738 1.00 0.00 C ATOM 1294 C ARG A 25237.433 40.346 12.894 1.00 0.00 C ATOM 1295 O ARG A 252 36.567 40.20313.760 1.00 0.00 O ATOM 1296 CB ARG A 252 38.130 42.231 11.300 1.00 0.00C ATOM 1297 CG ARG A 252 36.728 42.437 10.704 1.00 0.00 C ATOM 1298 CDARG A 252 35.806 43.223 11.648 1.00 0.00 C ATOM 1299 NE ARG A 252 34.66343.874 10.982 1.00 0.00 N ATOM 1300 CZ ARG A 252 33.713 43.337 10.2031.00 0.00 C ATOM 1301 NH1 ARG A 252 33.751 42.082 9.779 1.00 0.00 N1+ATOM 1302 NH2 ARG A 252 32.695 44.110 9.855 1.00 0.00 N ATOM 1303 H ARGA 252 40.260 41.663 12.482 1.00 0.00 H ATOM 1304 HA ARG A 252 37.71742.493 13.308 1.00 0.00 H ATOM 1305 1HB ARG A 252 38.621 43.204 11.2731.00 0.00 H ATOM 1306 2HB ARG A 252 38.650 41.544 10.633 1.00 0.00 HATOM 1307 1HG ARG A 252 36.808 42.992 9.769 1.00 0.00 H ATOM 1308 2HGARG A 252 36.268 41.467 10.511 1.00 0.00 H ATOM 1309 1HD ARG A 25235.394 42.549 12.399 1.00 0.00 H ATOM 1310 2HD ARG A 252 36.376 44.01012.141 1.00 0.00 H ATOM 1311 HE ARG A 252 34.652 44.864 11.183 1.00 0.00H ATOM 1312 1HH1 ARG A 252 33.010 41.724 9.193 1.00 0.00 H ATOM 13132HH1 ARG A 252 34.520 41.483 10.043 1.00 0.00 H ATOM 1314 1HH2 ARG A 25231.960 43.742 9.268 1.00 0.00 H ATOM 1315 2HH2 ARG A 252 32.655 45.06610.175 1.00 0.00 H ATOM 1316 N ALA A 253 37.834 39.370 12.086 1.00 0.00N ATOM 1317 CA ALA A 253 37.093 38.151 11.840 1.00 0.00 C ATOM 1318 CALA A 253 37.464 37.033 12.804 1.00 0.00 C ATOM 1319 O ALA A 253 36.93535.926 12.718 1.00 0.00 O ATOM 1320 CB ALA A 253 37.275 37.724 10.3941.00 0.00 C ATOM 1321 H ALA A 253 38.712 39.452 11.593 1.00 0.00 H ATOM1322 HA ALA A 253 36.024 38.363 11.863 1.00 0.00 H ATOM 1323 1HB ALA A253 36.716 36.806 10.213 1.00 0.00 H ATOM 1324 2HB ALA A 253 36.90738.509 9.734 1.00 0.00 H ATOM 1325 3HB ALA A 253 38.333 37.549 10.1971.00 0.00 H ATOM 1326 N MET A 254 38.308 37.342 13.785 1.00 0.00 N ATOM1327 CA MET A 254 38.657 36.439 14.874 1.00 0.00 C ATOM 1328 C MET A 25437.545 36.461 15.934 1.00 0.00 C ATOM 1329 O MET A 254 37.755 36.10117.086 1.00 0.00 O ATOM 1330 CB MET A 254 40.036 36.850 15.416 1.00 0.00C ATOM 1331 CG MET A 254 40.671 35.803 16.341 1.00 0.00 C ATOM 1332 SDMET A 254 42.466 35.962 16.549 1.00 0.00 S ATOM 1333 CE MET A 254 42.57637.617 17.275 1.00 0.00 C ATOM 1334 H MET A 254 38.750 38.249 13.8051.00 0.00 H ATOM 1335 HA MET A 254 38.846 35.443 14.474 1.00 0.00 H ATOM1336 1HB MET A 254 40.723 37.006 14.584 1.00 0.00 H ATOM 1337 2HB MET A254 39.942 37.773 15.988 1.00 0.00 H ATOM 1338 1HG MET A 254 40.23135.882 17.336 1.00 0.00 H ATOM 1339 2HG MET A 254 40.487 34.805 15.9421.00 0.00 H ATOM 1340 1HE MET A 254 43.621 37.864 17.463 1.00 0.00 HATOM 1341 2HE MET A 254 42.149 38.346 16.586 1.00 0.00 H ATOM 1342 3HEMET A 254 42.024 37.640 18.215 1.00 0.00 H ATOM 1343 N LYS A 255 36.35536.928 15.553 1.00 0.00 N ATOM 1344 CA LYS A 255 35.141 36.968 16.3441.00 0.00 C ATOM 1345 C LYS A 255 33.964 36.658 15.404 1.00 0.00 C ATOM1346 O LYS A 255 32.823 37.036 15.679 1.00 0.00 O ATOM 1347 CB LYS A 25534.994 38.381 16.929 1.00 0.00 C ATOM 1348 CG LYS A 255 36.217 38.83917.745 1.00 0.00 C ATOM 1349 CD LYS A 255 36.040 40.245 18.342 1.00 0.00C ATOM 1350 CE LYS A 255 36.542 41.380 17.431 1.00 0.00 C ATOM 1351 NZLYS A 255 35.939 41.383 16.080 1.00 0.00 N1+ ATOM 1352 H LYS A 25536.234 37.305 14.624 1.00 0.00 H ATOM 1353 HA LYS A 255 35.192 36.21217.128 1.00 0.00 H ATOM 1354 1HB LYS A 255 34.856 39.098 16.120 1.000.00 H ATOM 1355 2HB LYS A 255 34.130 38.412 17.593 1.00 0.00 H ATOM1356 1HG LYS A 255 36.384 38.146 18.570 1.00 0.00 H ATOM 1357 2HG LYS A255 37.097 38.858 17.102 1.00 0.00 H ATOM 1358 1HD LYS A 255 34.98240.429 18.532 1.00 0.00 H ATOM 1359 2HD LYS A 255 36.594 40.316 19.2781.00 0.00 H ATOM 1360 1HE LYS A 255 36.309 42.343 17.887 1.00 0.00 HATOM 1361 2HE LYS A 255 37.620 41.292 17.299 1.00 0.00 H ATOM 1362 1HZLYS A 255 36.315 42.152 15.545 1.00 0.00 H ATOM 1363 2HZ LYS A 25536.152 40.513 15.614 1.00 0.00 H ATOM 1364 3HZ LYS A 255 34.937 41.48716.159 1.00 0.00 H ATOM 1365 N GLU A 256 34.261 36.044 14.253 1.00 0.00N ATOM 1366 CA GLU A 256 33.325 35.873 13.152 1.00 0.00 C ATOM 1367 CGLU A 256 33.543 34.516 12.478 1.00 0.00 C ATOM 1368 O GLU A 256 32.59033.821 12.128 1.00 0.00 O ATOM 1369 CB GLU A 256 33.535 36.973 12.1011.00 0.00 C ATOM 1370 CG GLU A 256 33.583 38.410 12.642 1.00 0.00 C ATOM1371 CD GLU A 256 33.830 39.416 11.529 1.00 0.00 C ATOM 1372 OE1 GLU A256 33.712 39.055 10.338 1.00 0.00 O ATOM 1373 OE2 GLU A 256 34.21040.555 11.859 1.00 0.00 O1− ATOM 1374 H GLU A 256 35.186 35.663 14.1081.00 0.00 H ATOM 1375 HA GLU A 256 32.304 35.913 13.533 1.00 0.00 H ATOM1376 1HB GLU A 256 34.482 36.808 11.587 1.00 0.00 H ATOM 1377 2HB GLU A256 32.721 36.945 11.377 1.00 0.00 H ATOM 1378 1HG GLU A 256 32.63338.651 13.120 1.00 0.00 H ATOM 1379 2HG GLU A 256 34.389 38.498 13.3711.00 0.00 H ATOM 1380 N ASN A 257 34.807 34.167 12.242 1.00 0.00 N ATOM1381 CA ASN A 257 35.170 32.955 11.524 1.00 0.00 C ATOM 1382 C ASN A 25735.106 31.772 12.482 1.00 0.00 C ATOM 1383 O ASN A 257 35.577 31.86613.614 1.00 0.00 O ATOM 1384 CB ASN A 257 36.591 33.059 10.949 1.00 0.00C ATOM 1385 CG ASN A 257 36.670 33.920 9.693 1.00 0.00 C ATOM 1386 ND2ASN A 257 37.779 34.628 9.505 1.00 0.00 N ATOM 1387 OD1 ASN A 257 35.74033.948 8.886 1.00 0.00 O ATOM 1388 H ASN A 257 35.562 34.754 12.566 1.000.00 H ATOM 1389 HA ASN A 257 34.475 32.800 10.698 1.00 0.00 H ATOM 13901HB ASN A 257 37.253 33.502 11.694 1.00 0.00 H ATOM 1391 2HB ASN A 25736.952 32.064 10.689 1.00 0.00 H ATOM 1392 1HD2 ASN A 257 37.872 35.2118.686 1.00 0.00 H ATOM 1393 2HD2 ASN A 257 38.528 34.583 10.181 1.000.00 H ATOM 1394 N GLY A 258 34.585 30.635 12.029 1.00 0.00 N ATOM 1395CA GLY A 258 34.511 29.443 12.846 1.00 0.00 C ATOM 1396 C GLY A 25834.104 28.232 12.007 1.00 0.00 C ATOM 1397 O GLY A 258 34.342 28.18910.802 1.00 0.00 O ATOM 1398 H GLY A 258 34.225 30.585 11.086 1.00 0.00H ATOM 1399 1HA GLY A 258 35.485 29.248 13.294 1.00 0.00 H ATOM 1400 2HAGLY A 258 33.772 29.588 13.634 1.00 0.00 H ATOM 1401 N ARG A 259 33.48427.236 12.648 1.00 0.00 N ATOM 1402 CA ARG A 259 33.355 25.871 12.1421.00 0.00 C ATOM 1403 C ARG A 259 32.606 25.760 10.805 1.00 0.00 C ATOM1404 O ARG A 259 32.595 24.688 10.208 1.00 0.00 O ATOM 1405 CB ARG A 25932.692 25.013 13.241 1.00 0.00 C ATOM 1406 CG ARG A 259 32.557 23.52012.895 1.00 0.00 C ATOM 1407 CD ARG A 259 32.041 22.693 14.083 1.00 0.00C ATOM 1408 NE ARG A 259 33.046 22.541 15.154 1.00 0.00 N ATOM 1409 CZARG A 259 34.012 21.609 15.189 1.00 0.00 C ATOM 1410 NH1 ARG A 25934.204 20.817 14.131 1.00 0.00 N1+ ATOM 1411 NH2 ARG A 259 34.775 21.48416.276 1.00 0.00 N ATOM 1412 H ARG A 259 33.063 27.401 13.551 1.00 0.00H ATOM 1413 HA ARG A 259 34.342 25.412 12.074 1.00 0.00 H ATOM 1414 1HBARG A 259 33.283 25.073 14.155 1.00 0.00 H ATOM 1415 2HB ARG A 25931.686 25.384 13.435 1.00 0.00 H ATOM 1416 1HG ARG A 259 31.855 23.40012.070 1.00 0.00 H ATOM 1417 2HG ARG A 259 33.530 23.124 12.604 1.000.00 H ATOM 1418 1HD ARG A 259 31.168 23.181 14.514 1.00 0.00 H ATOM1419 2HD ARG A 259 31.767 21.695 13.740 1.00 0.00 H ATOM 1420 HE ARG A259 32.966 23.213 15.903 1.00 0.00 H ATOM 1421 1HH1 ARG A 259 34.92920.114 14.152 1.00 0.00 H ATOM 1422 2HH1 ARG A 259 33.624 20.921 13.3111.00 0.00 H ATOM 1423 1HH2 ARG A 259 35.502 20.784 16.306 1.00 0.00 HATOM 1424 2HH2 ARG A 259 34.624 22.090 17.071 1.00 0.00 H ATOM 1425 NTYR A 260 31.950 26.824 10.344 1.00 0.00 N ATOM 1426 CA TYR A 260 31.14026.805 9.134 1.00 0.00 C ATOM 1427 C TYR A 260 31.498 28.025 8.282 1.000.00 C ATOM 1428 O TYR A 260 30.663 28.577 7.560 1.00 0.00 O ATOM 1429CB TYR A 260 29.655 26.799 9.526 1.00 0.00 C ATOM 1430 CG TYR A 26029.302 25.790 10.604 1.00 0.00 C ATOM 1431 CD1 TYR A 260 29.391 24.41010.348 1.00 0.00 C ATOM 1432 CD2 TYR A 260 28.906 26.215 11.888 1.000.00 C ATOM 1433 CE1 TYR A 260 29.113 23.473 11.358 1.00 0.00 C ATOM1434 CE2 TYR A 260 28.618 25.279 12.896 1.00 0.00 C ATOM 1435 CZ TYR A260 28.732 23.900 12.643 1.00 0.00 C ATOM 1436 OH TYR A 260 28.47322.980 13.619 1.00 0.00 O ATOM 1437 H TYR A 260 32.000 27.701 10.8411.00 0.00 H ATOM 1438 HA TYR A 260 31.312 25.874 8.595 1.00 0.00 H ATOM1439 1HB TYR A 260 29.374 27.782 9.903 1.00 0.00 H ATOM 1440 2HB TYR A260 29.049 26.558 8.652 1.00 0.00 H ATOM 1441 HD1 TYR A 260 29.67524.060 9.366 1.00 0.00 H ATOM 1442 HD2 TYR A 260 28.820 27.269 12.1051.00 0.00 H ATOM 1443 HE1 TYR A 260 29.190 22.416 11.151 1.00 0.00 HATOM 1444 HE2 TYR A 260 28.306 25.617 13.873 1.00 0.00 H ATOM 1445 HHTYR A 260 28.228 23.434 14.429 1.00 0.00 H ATOM 1446 N GLY A 261 32.73428.501 8.417 1.00 0.00 N ATOM 1447 CA GLY A 261 33.154 29.737 7.794 1.000.00 C ATOM 1448 C GLY A 261 32.597 30.873 8.642 1.00 0.00 C ATOM 1449 OGLY A 261 33.032 31.050 9.774 1.00 0.00 O ATOM 1450 H GLY A 261 33.41227.996 8.968 1.00 0.00 H ATOM 1451 1HA GLY A 261 34.243 29.777 7.7631.00 0.00 H ATOM 1452 2HA GLY A 261 32.761 29.785 6.778 1.00 0.00 H ATOM1453 N ARG A 262 31.614 31.607 8.124 1.00 0.00 N ATOM 1454 CA ARG A 26231.027 32.770 8.770 1.00 0.00 C ATOM 1455 C ARG A 262 29.536 32.6858.444 1.00 0.00 C ATOM 1456 O ARG A 262 29.192 32.612 7.265 1.00 0.00 OATOM 1457 CB ARG A 262 31.701 34.022 8.176 1.00 0.00 C ATOM 1458 CG ARGA 262 31.519 35.299 9.014 1.00 0.00 C ATOM 1459 CD ARG A 262 32.40936.460 8.526 1.00 0.00 C ATOM 1460 NE ARG A 262 33.830 36.074 8.473 1.000.00 N ATOM 1461 CZ ARG A 262 34.835 36.815 7.989 1.00 0.00 C ATOM 1462NH1 ARG A 262 34.864 38.138 8.095 1.00 0.00 N1+ ATOM 1463 NH2 ARG A 26235.825 36.172 7.393 1.00 0.00 N ATOM 1464 H ARG A 262 31.226 31.3677.223 1.00 0.00 H ATOM 1465 HA ARG A 262 31.216 32.725 9.843 1.00 0.00 HATOM 1466 1HB ARG A 262 32.774 33.850 8.087 1.00 0.00 H ATOM 1467 2HBARG A 262 31.284 34.227 7.190 1.00 0.00 H ATOM 1468 1HG ARG A 262 30.48135.627 8.958 1.00 0.00 H ATOM 1469 2HG ARG A 262 31.779 35.093 10.0531.00 0.00 H ATOM 1470 1HD ARG A 262 32.099 36.760 7.525 1.00 0.00 H ATOM1471 2HD ARG A 262 32.309 37.306 9.205 1.00 0.00 H ATOM 1472 HE ARG A262 34.015 35.155 8.849 1.00 0.00 H ATOM 1473 1HH1 ARG A 262 35.64238.659 7.716 1.00 0.00 H ATOM 1474 2HH1 ARG A 262 34.108 38.624 8.5561.00 0.00 H ATOM 1475 1HH2 ARG A 262 36.605 36.688 7.012 1.00 0.00 HATOM 1476 2HH2 ARG A 262 35.800 35.165 7.319 1.00 0.00 H ATOM 1477 N ARGA 263 28.668 32.603 9.456 1.00 0.00 N ATOM 1478 CA ARG A 263 27.22932.403 9.282 1.00 0.00 C ATOM 1479 C ARG A 263 26.514 33.727 9.531 1.000.00 C ATOM 1480 O ARG A 263 25.837 34.245 8.644 1.00 0.00 O ATOM 1481CB ARG A 263 26.698 31.325 10.238 1.00 0.00 C ATOM 1482 CG ARG A 26327.330 29.936 10.075 1.00 0.00 C ATOM 1483 CD ARG A 263 27.035 29.2808.717 1.00 0.00 C ATOM 1484 NE ARG A 263 28.105 29.532 7.736 1.00 0.00 NATOM 1485 CZ ARG A 263 27.998 30.051 6.504 1.00 0.00 C ATOM 1486 NH1 ARGA 263 26.877 30.604 6.064 1.00 0.00 N1+ ATOM 1487 NH2 ARG A 263 29.05829.990 5.701 1.00 0.00 N ATOM 1488 H ARG A 263 28.994 32.678 10.409 1.000.00 H ATOM 1489 HA ARG A 263 27.033 32.033 8.276 1.00 0.00 H ATOM 14901HB ARG A 263 26.881 31.630 11.268 1.00 0.00 H ATOM 1491 2HB ARG A 26325.627 31.198 10.082 1.00 0.00 H ATOM 1492 1HG ARG A 263 28.413 30.01610.168 1.00 0.00 H ATOM 1493 2HG ARG A 263 26.948 29.269 10.848 1.000.00 H ATOM 1494 1HD ARG A 263 26.940 28.202 8.846 1.00 0.00 H ATOM 14952HD ARG A 263 26.105 29.681 8.314 1.00 0.00 H ATOM 1496 HE ARG A 26329.010 29.259 8.092 1.00 0.00 H ATOM 1497 1HH1 ARG A 263 26.835 30.9855.130 1.00 0.00 H ATOM 1498 2HH1 ARG A 263 26.065 30.646 6.664 1.00 0.00H ATOM 1499 1HH2 ARG A 263 29.007 30.372 4.768 1.00 0.00 H ATOM 15002HH2 ARG A 263 29.913 29.561 6.026 1.00 0.00 H ATOM 1501 N LYS A 26426.700 34.292 10.726 1.00 0.00 N ATOM 1502 CA LYS A 264 26.332 35.67610.943 1.00 0.00 C ATOM 1503 C LYS A 264 27.344 36.469 10.123 1.00 0.00C ATOM 1504 O LYS A 264 28.542 36.342 10.367 1.00 0.00 O ATOM 1505 CBLYS A 264 26.378 36.024 12.447 1.00 0.00 C ATOM 1506 CG LYS A 264 25.69237.374 12.710 1.00 0.00 C ATOM 1507 CD LYS A 264 25.573 37.788 14.1911.00 0.00 C ATOM 1508 CE LYS A 264 26.905 38.243 14.813 1.00 0.00 C ATOM1509 NZ LYS A 264 26.721 39.257 15.877 1.00 0.00 N1+ ATOM 1510 H LYS A264 27.099 33.754 11.482 1.00 0.00 H ATOM 1511 HA LYS A 264 25.30135.833 10.623 1.00 0.00 H ATOM 1512 1HB LYS A 264 25.863 35.250 13.0151.00 0.00 H ATOM 1513 2HB LYS A 264 27.416 36.085 12.774 1.00 0.00 HATOM 1514 1HG LYS A 264 26.252 38.168 12.216 1.00 0.00 H ATOM 1515 2HGLYS A 264 24.676 37.348 12.318 1.00 0.00 H ATOM 1516 1HD LYS A 26424.872 38.618 14.281 1.00 0.00 H ATOM 1517 2HD LYS A 264 25.212 36.94314.777 1.00 0.00 H ATOM 1518 1HE LYS A 264 27.412 37.385 15.254 1.000.00 H ATOM 1519 2HE LYS A 264 27.537 38.681 14.041 1.00 0.00 H ATOM1520 1HZ LYS A 264 27.622 39.520 16.251 1.00 0.00 H ATOM 1521 2HZ LYS A264 26.266 40.072 15.492 1.00 0.00 H ATOM 1522 3HZ LYS A 264 26.15138.871 16.616 1.00 0.00 H ATOM 1523 N GLN A 265 26.891 37.231 9.132 1.000.00 N ATOM 1524 CA GLN A 265 27.785 38.053 8.341 1.00 0.00 C ATOM 1525C GLN A 265 27.992 39.361 9.097 1.00 0.00 C ATOM 1526 O GLN A 265 27.06139.849 9.738 1.00 0.00 O ATOM 1527 CB GLN A 265 27.194 38.313 6.951 1.000.00 C ATOM 1528 CG GLN A 265 26.746 37.025 6.249 1.00 0.00 C ATOM 1529CD GLN A 265 27.871 36.005 6.162 1.00 0.00 C ATOM 1530 NE2 GLN A 26527.617 34.781 6.600 1.00 0.00 N ATOM 1531 OE1 GLN A 265 28.981 36.3275.747 1.00 0.00 O ATOM 1532 H GLN A 265 25.905 37.246 8.917 1.00 0.00 HATOM 1533 HA GLN A 265 28.727 37.526 8.192 1.00 0.00 H ATOM 1534 1HB GLNA 265 26.325 38.964 7.042 1.00 0.00 H ATOM 1535 2HB GLN A 265 27.94338.793 6.322 1.00 0.00 H ATOM 1536 1HG GLN A 265 25.921 36.577 6.8031.00 0.00 H ATOM 1537 2HG GLN A 265 26.418 37.258 5.236 1.00 0.00 H ATOM1538 1HE2 GLN A 265 28.334 34.071 6.562 1.00 0.00 H ATOM 1539 2HE2 GLN A265 26.705 34.557 6.973 1.00 0.00 H ATOM 1540 N TYR A 266 29.190 39.9328.998 1.00 0.00 N ATOM 1541 CA TYR A 266 29.557 41.156 9.686 1.00 0.00 CATOM 1542 C TYR A 266 30.053 42.140 8.623 1.00 0.00 C ATOM 1543 O TYR A266 31.265 42.250 8.411 1.00 0.00 O ATOM 1544 CB TYR A 266 30.673 40.87110.700 1.00 0.00 C ATOM 1545 CG TYR A 266 30.363 39.910 11.831 1.00 0.00C ATOM 1546 CD1 TYR A 266 30.196 40.375 13.149 1.00 0.00 C ATOM 1547 CD2TYR A 266 30.313 38.524 11.597 1.00 0.00 C ATOM 1548 CE1 TYR A 26630.089 39.469 14.217 1.00 0.00 C ATOM 1549 CE2 TYR A 266 30.173 37.61812.660 1.00 0.00 C ATOM 1550 CZ TYR A 266 30.113 38.082 13.984 1.00 0.00C ATOM 1551 OH TYR A 266 30.116 37.198 15.024 1.00 0.00 O ATOM 1552 HTYR A 266 29.904 39.512 8.420 1.00 0.00 H ATOM 1553 HA TYR A 266 28.68541.562 10.198 1.00 0.00 H ATOM 1554 1HB TYR A 266 31.531 40.440 10.1841.00 0.00 H ATOM 1555 2HB TYR A 266 30.970 41.800 11.185 1.00 0.00 HATOM 1556 HD1 TYR A 266 30.150 41.436 13.345 1.00 0.00 H ATOM 1557 HD2TYR A 266 30.383 38.145 10.588 1.00 0.00 H ATOM 1558 HE1 TYR A 26629.988 39.835 15.228 1.00 0.00 H ATOM 1559 HE2 TYR A 266 30.111 36.55812.461 1.00 0.00 H ATOM 1560 HH TYR A 266 30.133 36.301 14.682 1.00 0.00H ATOM 1561 N PRO A 267 29.152 42.855 7.935 1.00 0.00 N ATOM 1562 CA PROA 267 29.511 43.887 6.976 1.00 0.00 C ATOM 1563 C PRO A 267 30.52144.868 7.579 1.00 0.00 C ATOM 1564 O PRO A 267 30.426 45.206 8.758 1.000.00 O ATOM 1565 CB PRO A 267 28.198 44.599 6.623 1.00 0.00 C ATOM 1566CG PRO A 267 27.115 43.585 6.983 1.00 0.00 C ATOM 1567 CD PRO A 26727.723 42.882 8.192 1.00 0.00 C ATOM 1568 HA PRO A 267 29.949 43.4266.091 1.00 0.00 H ATOM 1569 1HB PRO A 267 28.112 45.514 7.208 1.00 0.00H ATOM 1570 2HB PRO A 267 28.192 44.845 5.561 1.00 0.00 H ATOM 1571 1HGPRO A 267 26.189 44.110 7.217 1.00 0.00 H ATOM 1572 2HG PRO A 267 26.94942.915 6.139 1.00 0.00 H ATOM 1573 1HD PRO A 267 27.352 41.862 8.2911.00 0.00 H ATOM 1574 2HD PRO A 267 27.529 43.430 9.114 1.00 0.00 H ATOM1575 N ILE A 268 31.512 45.308 6.807 1.00 0.00 N ATOM 1576 CA ILE A 26832.443 46.334 7.260 1.00 0.00 C ATOM 1577 C ILE A 268 31.731 47.6907.203 1.00 0.00 C ATOM 1578 O ILE A 268 32.121 48.629 7.895 1.00 0.00 OATOM 1579 CB ILE A 268 33.746 46.290 6.430 1.00 0.00 C ATOM 1580 CG1 ILEA 268 34.351 44.870 6.451 1.00 0.00 C ATOM 1581 CG2 ILE A 268 34.75947.303 6.989 1.00 0.00 C ATOM 1582 CD1 ILE A 268 35.575 44.712 5.5411.00 0.00 C ATOM 1583 H ILE A 268 31.635 44.930 5.878 1.00 0.00 H ATOM1584 HA ILE A 268 32.820 46.073 8.248 1.00 0.00 H ATOM 1585 HB ILE A 26833.535 46.596 5.405 1.00 0.00 H ATOM 1586 1HG1 ILE A 268 34.666 44.6237.466 1.00 0.00 H ATOM 1587 2HG1 ILE A 268 33.603 44.150 6.119 1.00 0.00H ATOM 1588 1HG2 ILE A 268 35.675 47.265 6.399 1.00 0.00 H ATOM 15892HG2 ILE A 268 34.337 48.306 6.939 1.00 0.00 H ATOM 1590 3HG2 ILE A 26834.986 47.056 8.026 1.00 0.00 H ATOM 1591 1HD1 ILE A 268 35.948 43.6905.606 1.00 0.00 H ATOM 1592 2HD1 ILE A 268 35.293 44.931 4.511 1.00 0.00H ATOM 1593 3HD1 ILE A 268 36.355 45.404 5.858 1.00 0.00 H ATOM 1594 NSER A 269 30.681 47.766 6.387 1.00 0.00 N ATOM 1595 CA SER A 269 29.87948.948 6.168 1.00 0.00 C ATOM 1596 C SER A 269 28.470 48.482 5.804 1.000.00 C ATOM 1597 O SER A 269 28.315 47.433 5.170 1.00 0.00 O ATOM 1598CB SER A 269 30.498 49.773 5.035 1.00 0.00 C ATOM 1599 OG SER A 26929.790 50.985 4.880 1.00 0.00 O ATOM 1600 H SER A 269 30.390 46.9545.861 1.00 0.00 H ATOM 1601 HA SER A 269 29.869 49.554 7.074 1.00 0.00 HATOM 1602 1HB SER A 269 31.539 49.993 5.273 1.00 0.00 H ATOM 1603 2HBSER A 269 30.450 49.207 4.105 1.00 0.00 H ATOM 1604 HG SER A 269 30.18351.497 4.169 1.00 0.00 H ATOM 1605 N LEU A 270 27.464 49.251 6.209 1.000.00 N ATOM 1606 CA LEU A 270 26.055 48.970 6.010 1.00 0.00 C ATOM 1607C LEU A 270 25.412 50.219 5.421 1.00 0.00 C ATOM 1608 O LEU A 270 25.71151.328 5.861 1.00 0.00 O ATOM 1609 CB LEU A 270 25.418 48.644 7.369 1.000.00 C ATOM 1610 CG LEU A 270 23.879 48.580 7.341 1.00 0.00 C ATOM 1611CD1 LEU A 270 23.363 47.417 6.484 1.00 0.00 C ATOM 1612 CD2 LEU A 27023.364 48.418 8.770 1.00 0.00 C ATOM 1613 H LEU A 270 27.653 50.1136.701 1.00 0.00 H ATOM 1614 HA LEU A 270 25.945 48.138 5.313 1.00 0.00 HATOM 1615 1HB LEU A 270 25.774 47.673 7.714 1.00 0.00 H ATOM 1616 2HBLEU A 270 25.694 49.410 8.093 1.00 0.00 H ATOM 1617 HG LEU A 270 23.48349.514 6.942 1.00 0.00 H ATOM 1618 1HD1 LEU A 270 22.273 47.413 6.4941.00 0.00 H ATOM 1619 2HD1 LEU A 270 23.716 47.535 5.459 1.00 0.00 HATOM 1620 3HD1 LEU A 270 23.734 46.475 6.888 1.00 0.00 H ATOM 1621 1HD2LEU A 270 22.275 48.372 8.761 1.00 0.00 H ATOM 1622 2HD2 LEU A 27023.763 47.499 9.199 1.00 0.00 H ATOM 1623 3HD2 LEU A 270 23.686 49.2689.371 1.00 0.00 H ATOM 1624 N VAL A 271 24.498 50.036 4.473 1.00 0.00 NATOM 1625 CA VAL A 271 23.711 51.117 3.914 1.00 0.00 C ATOM 1626 C VAL A271 22.229 50.773 4.083 1.00 0.00 C ATOM 1627 O VAL A 271 21.823 49.6323.853 1.00 0.00 O ATOM 1628 CB VAL A 271 24.085 51.329 2.439 1.00 0.00 CATOM 1629 CG1 VAL A 271 23.370 52.577 1.902 1.00 0.00 C ATOM 1630 CG2VAL A 271 25.606 51.430 2.229 1.00 0.00 C ATOM 1631 H VAL A 271 24.32549.110 4.109 1.00 0.00 H ATOM 1632 HA VAL A 271 23.974 52.052 4.408 1.000.00 H ATOM 1633 HB VAL A 271 23.847 50.431 1.870 1.00 0.00 H ATOM 16341HG1 VAL A 271 23.636 52.728 0.856 1.00 0.00 H ATOM 1635 2HG1 VAL A 27122.291 52.443 1.986 1.00 0.00 H ATOM 1636 3HG1 VAL A 271 23.673 53.4492.482 1.00 0.00 H ATOM 1637 1HG2 VAL A 271 25.818 51.580 1.171 1.00 0.00H ATOM 1638 2HG2 VAL A 271 25.997 52.272 2.801 1.00 0.00 H ATOM 16393HG2 VAL A 271 26.081 50.509 2.568 1.00 0.00 H ATOM 1640 N LEU A 27221.424 51.756 4.471 1.00 0.00 N ATOM 1641 CA LEU A 272 19.987 51.6294.621 1.00 0.00 C ATOM 1642 C LEU A 272 19.316 52.516 3.576 1.00 0.00 CATOM 1643 O LEU A 272 19.849 53.562 3.210 1.00 0.00 O ATOM 1644 CB LEU A272 19.562 52.039 6.037 1.00 0.00 C ATOM 1645 CG LEU A 272 20.189 51.1927.156 1.00 0.00 C ATOM 1646 CD1 LEU A 272 19.724 51.728 8.516 1.00 0.00C ATOM 1647 CD2 LEU A 272 19.798 49.714 7.037 1.00 0.00 C ATOM 1648 HLEU A 272 21.805 52.667 4.683 1.00 0.00 H ATOM 1649 HA LEU A 272 19.69950.585 4.495 1.00 0.00 H ATOM 1650 1HB LEU A 272 19.854 53.073 6.2191.00 0.00 H ATOM 1651 2HB LEU A 272 18.481 51.945 6.134 1.00 0.00 H ATOM1652 HG LEU A 272 21.276 51.238 7.082 1.00 0.00 H ATOM 1653 1HD1 LEU A272 20.166 51.130 9.313 1.00 0.00 H ATOM 1654 2HD1 LEU A 272 20.03852.766 8.624 1.00 0.00 H ATOM 1655 3HD1 LEU A 272 18.638 51.669 8.5781.00 0.00 H ATOM 1656 1HD2 LEU A 272 20.261 49.149 7.846 1.00 0.00 HATOM 1657 2HD2 LEU A 272 18.715 49.618 7.101 1.00 0.00 H ATOM 1658 3HD2LEU A 272 20.141 49.323 6.079 1.00 0.00 H ATOM 1659 N ALA A 273 18.15352.102 3.083 1.00 0.00 N ATOM 1660 CA ALA A 273 17.450 52.796 2.019 1.000.00 C ATOM 1661 C ALA A 273 15.983 52.369 2.080 1.00 0.00 C ATOM 1662 OALA A 273 15.703 51.253 2.519 1.00 0.00 O ATOM 1663 CB ALA A 273 18.06552.389 0.678 1.00 0.00 C ATOM 1664 H ALA A 273 17.718 51.268 3.449 1.000.00 H ATOM 1665 HA ALA A 273 17.530 53.872 2.171 1.00 0.00 H ATOM 16661HB ALA A 273 17.547 52.903 −0.131 1.00 0.00 H ATOM 1667 2HB ALA A 27319.120 52.663 0.664 1.00 0.00 H ATOM 1668 3HB ALA A 273 17.969 51.3120.545 1.00 0.00 H ATOM 1669 N PRO A 274 15.030 53.206 1.655 1.00 0.00 NATOM 1670 CA PRO A 274 13.629 52.972 1.968 1.00 0.00 C ATOM 1671 C PRO A274 13.037 51.885 1.076 1.00 0.00 C ATOM 1672 O PRO A 274 12.124 51.1651.476 1.00 0.00 O ATOM 1673 CB PRO A 274 12.934 54.319 1.745 1.00 0.00 CATOM 1674 CG PRO A 274 13.853 55.052 0.768 1.00 0.00 C ATOM 1675 CD PROA 274 15.229 54.587 1.236 1.00 0.00 C ATOM 1676 HA PRO A 274 13.53552.672 3.011 1.00 0.00 H ATOM 1677 1HB PRO A 274 11.941 54.151 1.3271.00 0.00 H ATOM 1678 2HB PRO A 274 12.844 54.844 2.696 1.00 0.00 H ATOM1679 1HG PRO A 274 13.619 54.746 −0.252 1.00 0.00 H ATOM 1680 2HG PRO A274 13.705 56.127 0.866 1.00 0.00 H ATOM 1681 1HD PRO A 274 15.58955.175 2.081 1.00 0.00 H ATOM 1682 2HD PRO A 274 15.963 54.621 0.4321.00 0.00 H ATOM 1683 N THR A 275 13.560 51.763 −0.140 1.00 0.00 N ATOM1684 CA THR A 275 12.913 51.025 −1.200 1.00 0.00 C ATOM 1685 C THR A 27513.906 50.045 −1.818 1.00 0.00 C ATOM 1686 O THR A 275 15.108 50.310−1.898 1.00 0.00 O ATOM 1687 CB THR A 275 12.392 52.027 −2.241 1.00 0.00C ATOM 1688 CG2 THR A 275 11.259 52.880 −1.661 1.00 0.00 C ATOM 1689 OG1THR A 275 13.445 52.870 −2.668 1.00 0.00 O ATOM 1690 H THR A 275 14.44652.198 −0.354 1.00 0.00 H ATOM 1691 HA THR A 275 12.046 50.499 −0.8001.00 0.00 H ATOM 1692 HB THR A 275 12.032 51.487 −3.117 1.00 0.00 H ATOM1693 1HG2 THR A 275 10.907 53.581 −2.418 1.00 0.00 H ATOM 1694 2HG2 THRA 275 10.436 52.233 −1.355 1.00 0.00 H ATOM 1695 3HG2 THR A 275 11.62653.433 −0.797 1.00 0.00 H ATOM 1696 HG1 THR A 275 13.113 53.494 −3.3181.00 0.00 H ATOM 1697 N ARG A 276 13.393 48.905 −2.292 1.00 0.00 N ATOM1698 CA ARG A 276 14.191 47.935 −3.017 1.00 0.00 C ATOM 1699 C ARG A 27614.982 48.614 −4.136 1.00 0.00 C ATOM 1700 O ARG A 276 16.090 48.191−4.441 1.00 0.00 O ATOM 1701 CB ARG A 276 13.291 46.824 −3.584 1.00 0.00C ATOM 1702 CG ARG A 276 14.081 45.908 −4.530 1.00 0.00 C ATOM 1703 CDARG A 276 13.328 44.604 −4.820 1.00 0.00 C ATOM 1704 NE ARG A 276 13.89043.843 −5.950 1.00 0.00 N ATOM 1705 CZ ARG A 276 15.146 43.455 −6.1841.00 0.00 C ATOM 1706 NH1 ARG A 276 16.072 43.621 −5.241 1.00 0.00 N1+ATOM 1707 NH2 ARG A 276 15.481 42.919 −7.352 1.00 0.00 N ATOM 1708 H ARGA 276 12.416 48.693 −2.150 1.00 0.00 H ATOM 1709 HA ARG A 276 14.85647.420 −2.324 1.00 0.00 H ATOM 1710 1HB ARG A 276 12.896 46.223 −2.7641.00 0.00 H ATOM 1711 2HB ARG A 276 12.466 47.271 −4.137 1.00 0.00 HATOM 1712 1HG ARG A 276 14.251 46.422 −5.476 1.00 0.00 H ATOM 1713 2HGARG A 276 15.039 45.656 −4.077 1.00 0.00 H ATOM 1714 1HD ARG A 27613.365 43.960 −3.942 1.00 0.00 H ATOM 1715 2HD ARG A 276 12.290 44.829−5.062 1.00 0.00 H ATOM 1716 HE ARG A 276 13.160 43.613 −6.609 1.00 0.00H ATOM 1717 1HH1 ARG A 276 17.024 43.330 −5.410 1.00 0.00 H ATOM 17182HH1 ARG A 276 15.821 44.038 −4.355 1.00 0.00 H ATOM 1719 1HH2 ARG A 27616.434 42.629 −7.520 1.00 0.00 H ATOM 1720 2HH2 ARG A 276 14.783 42.802−8.072 1.00 0.00 H ATOM 1721 N GLU A 277 14.393 49.613 −4.788 1.00 0.00N ATOM 1722 CA GLU A 277 15.024 50.241 −5.924 1.00 0.00 C ATOM 1723 CGLU A 277 16.305 50.974 −5.517 1.00 0.00 C ATOM 1724 O GLU A 277 17.35150.762 −6.127 1.00 0.00 O ATOM 1725 CB GLU A 277 14.053 51.204 −6.5861.00 0.00 C ATOM 1726 CG GLU A 277 12.760 50.565 −7.095 1.00 0.00 C ATOM1727 CD GLU A 277 12.041 51.522 −8.023 1.00 0.00 C ATOM 1728 OE1 GLU A277 12.337 52.732 −8.009 1.00 0.00 O ATOM 1729 OE2 GLU A 277 11.17251.061 −8.788 1.00 0.00 O1− ATOM 1730 H GLU A 277 13.487 49.946 −4.4911.00 0.00 H ATOM 1731 HA GLU A 277 15.240 49.488 −6.682 1.00 0.00 H ATOM1732 1HB GLU A 277 13.762 51.975 −5.873 1.00 0.00 H ATOM 1733 2HB GLU A277 14.533 51.669 −7.447 1.00 0.00 H ATOM 1734 1HG GLU A 277 12.99549.649 −7.637 1.00 0.00 H ATOM 1735 2HG GLU A 277 12.113 50.330 −6.2501.00 0.00 H ATOM 1736 N LEU A 278 16.224 51.868 −4.528 1.00 0.00 N ATOM1737 CA LEU A 278 17.405 52.612 −4.110 1.00 0.00 C ATOM 1738 C LEU A 27818.412 51.621 −3.526 1.00 0.00 C ATOM 1739 O LEU A 278 19.616 51.735−3.751 1.00 0.00 O ATOM 1740 CB LEU A 278 17.038 53.724 −3.114 1.00 0.00C ATOM 1741 CG LEU A 278 18.201 54.695 −2.835 1.00 0.00 C ATOM 1742 CD1LEU A 278 18.479 55.613 −4.032 1.00 0.00 C ATOM 1743 CD2 LEU A 27817.866 55.582 −1.635 1.00 0.00 C ATOM 1744 H LEU A 278 15.342 52.031−4.065 1.00 0.00 H ATOM 1745 HA LEU A 278 17.799 53.175 −4.956 1.00 0.00H ATOM 1746 1HB LEU A 278 16.208 54.309 −3.511 1.00 0.00 H ATOM 1747 2HBLEU A 278 16.746 53.279 −2.163 1.00 0.00 H ATOM 1748 HG LEU A 278 19.10854.127 −2.628 1.00 0.00 H ATOM 1749 1HD1 LEU A 278 19.306 56.282 −3.7931.00 0.00 H ATOM 1750 2HD1 LEU A 278 18.740 55.009 −4.901 1.00 0.00 HATOM 1751 3HD1 LEU A 278 17.588 56.202 −4.253 1.00 0.00 H ATOM 1752 1HD2LEU A 278 18.694 56.266 −1.445 1.00 0.00 H ATOM 1753 2HD2 LEU A 27816.964 56.155 −1.846 1.00 0.00 H ATOM 1754 3HD2 LEU A 278 17.702 54.958−0.756 1.00 0.00 H ATOM 1755 N ALA A 279 17.910 50.622 −2.794 1.00 0.00N ATOM 1756 CA ALA A 279 18.759 49.596 −2.224 1.00 0.00 C ATOM 1757 CALA A 279 19.503 48.828 −3.324 1.00 0.00 C ATOM 1758 O ALA A 279 20.63548.391 −3.125 1.00 0.00 O ATOM 1759 CB ALA A 279 17.927 48.651 −1.3531.00 0.00 C ATOM 1760 H ALA A 279 16.915 50.570 −2.626 1.00 0.00 H ATOM1761 HA ALA A 279 19.450 50.049 −1.513 1.00 0.00 H ATOM 1762 1HB ALA A279 18.574 47.883 −0.929 1.00 0.00 H ATOM 1763 2HB ALA A 279 17.45949.216 −0.547 1.00 0.00 H ATOM 1764 3HB ALA A 279 17.155 48.180 −1.9611.00 0.00 H ATOM 1765 N VAL A 280 18.854 48.620 −4.470 1.00 0.00 N ATOM1766 CA VAL A 280 19.473 48.004 −5.628 1.00 0.00 C ATOM 1767 C VAL A 28020.518 48.956 −6.208 1.00 0.00 C ATOM 1768 O VAL A 280 21.645 48.516−6.421 1.00 0.00 O ATOM 1769 CB VAL A 280 18.407 47.539 −6.640 1.00 0.00C ATOM 1770 CG1 VAL A 280 18.967 47.287 −8.046 1.00 0.00 C ATOM 1771 CG2VAL A 280 17.779 46.224 −6.157 1.00 0.00 C ATOM 1772 H VAL A 280 17.88648.895 −4.559 1.00 0.00 H ATOM 1773 HA VAL A 280 19.847 47.016 −5.3581.00 0.00 H ATOM 1774 HB VAL A 280 17.633 48.301 −6.731 1.00 0.00 H ATOM1775 1HG1 VAL A 280 18.162 46.962 −8.706 1.00 0.00 H ATOM 1776 2HG1 VALA 280 19.405 48.207 −8.434 1.00 0.00 H ATOM 1777 3HG1 VAL A 280 19.73346.512 −8.000 1.00 0.00 H ATOM 1778 1HG2 VAL A 280 17.026 45.895 −6.8731.00 0.00 H ATOM 1779 2HG2 VAL A 280 18.553 45.461 −6.069 1.00 0.00 HATOM 1780 3HG2 VAL A 280 17.311 46.380 −5.184 1.00 0.00 H ATOM 1781 NGLN A 281 20.166 50.224 −6.472 1.00 0.00 N ATOM 1782 CA GLN A 281 21.08851.189 −7.071 1.00 0.00 C ATOM 1783 C GLN A 281 22.471 51.080 −6.4391.00 0.00 C ATOM 1784 O GLN A 281 23.470 50.881 −7.122 1.00 0.00 O ATOM1785 CB GLN A 281 20.627 52.645 −6.899 1.00 0.00 C ATOM 1786 CG GLN A281 19.431 53.044 −7.762 1.00 0.00 C ATOM 1787 CD GLN A 281 19.54754.513 −8.153 1.00 0.00 C ATOM 1788 NE2 GLN A 281 18.725 55.397 −7.6021.00 0.00 N ATOM 1789 OE1 GLN A 281 20.404 54.871 −8.948 1.00 0.00 OATOM 1790 H GLN A 281 19.233 50.544 −6.255 1.00 0.00 H ATOM 1791 HA GLNA 281 21.172 50.996 −8.140 1.00 0.00 H ATOM 1792 1HB GLN A 281 20.33652.814 −5.863 1.00 0.00 H ATOM 1793 2HB GLN A 281 21.442 53.318 −7.1621.00 0.00 H ATOM 1794 1HG GLN A 281 19.412 52.431 −8.664 1.00 0.00 HATOM 1795 2HG GLN A 281 18.509 52.891 −7.200 1.00 0.00 H ATOM 1796 1HE2GLN A 281 18.792 56.373 −7.853 1.00 0.00 H ATOM 1797 2HE2 GLN A 28118.033 55.094 −6.932 1.00 0.00 H ATOM 1798 N ILE A 282 22.509 51.243−5.122 1.00 0.00 N ATOM 1799 CA ILE A 282 23.742 51.381 −4.374 1.00 0.00C ATOM 1800 C ILE A 282 24.575 50.098 −4.512 1.00 0.00 C ATOM 1801 O ILEA 282 25.804 50.132 −4.476 1.00 0.00 O ATOM 1802 CB ILE A 282 23.36851.706 −2.917 1.00 0.00 C ATOM 1803 CG1 ILE A 282 22.624 53.055 −2.8441.00 0.00 C ATOM 1804 CG2 ILE A 282 24.610 51.754 −2.022 1.00 0.00 CATOM 1805 CD1 ILE A 282 21.823 53.232 −1.551 1.00 0.00 C ATOM 1806 H ILEA 282 21.650 51.277 −4.592 1.00 0.00 H ATOM 1807 HA ILE A 282 24.28352.261 −4.723 1.00 0.00 H ATOM 1808 HB ILE A 282 22.750 50.904 −2.5121.00 0.00 H ATOM 1809 1HG1 ILE A 282 23.344 53.872 −2.900 1.00 0.00 HATOM 1810 2HG1 ILE A 282 21.925 53.131 −3.677 1.00 0.00 H ATOM 1811 1HG2ILE A 282 24.313 51.985 −0.999 1.00 0.00 H ATOM 1812 2HG2 ILE A 28225.112 50.786 −2.044 1.00 0.00 H ATOM 1813 3HG2 ILE A 282 25.291 52.524−2.385 1.00 0.00 H ATOM 1814 1HD1 ILE A 282 21.324 54.201 −1.562 1.000.00 H ATOM 1815 2HD1 ILE A 282 21.078 52.440 −1.473 1.00 0.00 H ATOM1816 3HD1 ILE A 282 22.498 53.181 −0.696 1.00 0.00 H ATOM 1817 N TYR A283 23.908 48.955 −4.642 1.00 0.00 N ATOM 1818 CA TYR A 283 24.54747.658 −4.729 1.00 0.00 C ATOM 1819 C TYR A 283 25.065 47.413 −6.1491.00 0.00 C ATOM 1820 O TYR A 283 26.177 46.906 −6.320 1.00 0.00 O ATOM1821 CB TYR A 283 23.558 46.587 −4.255 1.00 0.00 C ATOM 1822 CG TYR A283 23.778 45.198 −4.819 1.00 0.00 C ATOM 1823 CD1 TYR A 283 24.80544.368 −4.335 1.00 0.00 C ATOM 1824 CD2 TYR A 283 22.946 44.722 −5.8461.00 0.00 C ATOM 1825 CE1 TYR A 283 25.002 43.088 −4.882 1.00 0.00 CATOM 1826 CE2 TYR A 283 23.122 43.435 −6.373 1.00 0.00 C ATOM 1827 CZTYR A 283 24.165 42.612 −5.909 1.00 0.00 C ATOM 1828 OH TYR A 283 24.36741.377 −6.453 1.00 0.00 O ATOM 1829 H TYR A 283 22.899 48.962 −4.6861.00 0.00 H ATOM 1830 HA TYR A 283 25.331 47.588 −3.976 1.00 0.00 H ATOM1831 1HB TYR A 283 23.618 46.491 −3.171 1.00 0.00 H ATOM 1832 2HB TYR A283 22.545 46.876 −4.538 1.00 0.00 H ATOM 1833 HD1 TYR A 283 25.44844.712 −3.539 1.00 0.00 H ATOM 1834 HD2 TYR A 283 22.160 45.349 −6.2401.00 0.00 H ATOM 1835 HE1 TYR A 283 25.801 42.461 −4.515 1.00 0.00 HATOM 1836 HE2 TYR A 283 22.455 43.069 −7.139 1.00 0.00 H ATOM 1837 HHTYR A 283 23.710 41.216 −7.135 1.00 0.00 H ATOM 1838 N GLU A 284 24.26247.743 −7.161 1.00 0.00 N ATOM 1839 CA GLU A 284 24.687 47.674 −8.5471.00 0.00 C ATOM 1840 C GLU A 284 25.887 48.609 −8.743 1.00 0.00 C ATOM1841 O GLU A 284 26.858 48.246 −9.408 1.00 0.00 O ATOM 1842 CB GLU A 28423.527 48.053 −9.481 1.00 0.00 C ATOM 1843 CG GLU A 284 22.327 47.093−9.389 1.00 0.00 C ATOM 1844 CD GLU A 284 22.666 45.688 −9.839 1.00 0.00C ATOM 1845 OE1 GLU A 284 22.332 44.727 −9.116 1.00 0.00 O ATOM 1846 OE2GLU A 284 23.365 45.544 −10.861 1.00 0.00 O1− ATOM 1847 H GLU A 28423.319 48.055 −6.977 1.00 0.00 H ATOM 1848 HA GLU A 284 24.932 46.643−8.802 1.00 0.00 H ATOM 1849 1HB GLU A 284 23.167 49.050 −9.227 1.000.00 H ATOM 1850 2HB GLU A 284 23.874 48.044 −10.514 1.00 0.00 H ATOM1851 1HG GLU A 284 21.984 47.038 −8.356 1.00 0.00 H ATOM 1852 2HG GLU A284 21.519 47.460 −10.021 1.00 0.00 H ATOM 1853 N GLU A 285 25.80849.804 −8.157 1.00 0.00 N ATOM 1854 CA GLU A 285 26.842 50.816 −8.2271.00 0.00 C ATOM 1855 C GLU A 285 28.108 50.279 −7.558 1.00 0.00 C ATOM1856 O GLU A 285 29.181 50.265 −8.161 1.00 0.00 O ATOM 1857 CB GLU A 28526.347 52.107 −7.554 1.00 0.00 C ATOM 1858 CG GLU A 285 27.281 53.309−7.766 1.00 0.00 C ATOM 1859 CD GLU A 285 27.335 53.738 −9.217 1.00 0.00C ATOM 1860 OE1 GLU A 285 26.439 53.347 −9.990 1.00 0.00 O ATOM 1861 OE2GLU A 285 28.310 54.402 −9.628 1.00 0.00 O1− ATOM 1862 H GLU A 28524.987 50.052 −7.623 1.00 0.00 H ATOM 1863 HA GLU A 285 27.018 51.085−9.268 1.00 0.00 H ATOM 1864 1HB GLU A 285 25.372 52.378 −7.959 1.000.00 H ATOM 1865 2HB GLU A 285 26.262 51.948 −6.479 1.00 0.00 H ATOM1866 1HG GLU A 285 26.927 54.154 −7.175 1.00 0.00 H ATOM 1867 2HG GLU A285 28.291 53.045 −7.452 1.00 0.00 H ATOM 1868 N ALA A 286 28.000 49.850−6.298 1.00 0.00 N ATOM 1869 CA ALA A 286 29.146 49.426 −5.512 1.00 0.00C ATOM 1870 C ALA A 286 29.958 48.357 −6.240 1.00 0.00 C ATOM 1871 O ALAA 286 31.179 48.307 −6.101 1.00 0.00 O ATOM 1872 CB ALA A 286 28.69148.907 −4.146 1.00 0.00 C ATOM 1873 H ALA A 286 27.093 49.811 −5.8541.00 0.00 H ATOM 1874 HA ALA A 286 29.768 50.290 −5.280 1.00 0.00 H ATOM1875 1HB ALA A 286 29.560 48.592 −3.568 1.00 0.00 H ATOM 1876 2HB ALA A286 28.167 49.699 −3.612 1.00 0.00 H ATOM 1877 3HB ALA A 286 28.02148.058 −4.285 1.00 0.00 H ATOM 1878 N ARG A 287 29.284 47.487 −6.9921.00 0.00 N ATOM 1879 CA ARG A 287 29.925 46.416 −7.735 1.00 0.00 C ATOM1880 C ARG A 287 30.885 46.924 −8.812 1.00 0.00 C ATOM 1881 O ARG A 28731.715 46.147 −9.278 1.00 0.00 O ATOM 1882 CB ARG A 287 28.863 45.507−8.352 1.00 0.00 C ATOM 1883 CG ARG A 287 28.356 44.488 −7.323 1.00 0.00C ATOM 1884 CD ARG A 287 27.022 43.862 −7.742 1.00 0.00 C ATOM 1885 NEARG A 287 26.890 43.746 −9.207 1.00 0.00 N ATOM 1886 CZ ARG A 287 25.70043.825 −9.812 1.00 0.00 C ATOM 1887 NH1 ARG A 287 24.626 43.448 −9.1311.00 0.00 N1+ ATOM 1888 NH2 ARG A 287 25.609 44.283 −11.055 1.00 0.00 NATOM 1889 H ARG A 287 28.279 47.555 −7.065 1.00 0.00 H ATOM 1890 HA ARGA 287 30.441 45.751 −7.042 1.00 0.00 H ATOM 1891 1HB ARG A 287 28.02146.110 −8.693 1.00 0.00 H ATOM 1892 2HB ARG A 287 29.291 44.970 −9.1981.00 0.00 H ATOM 1893 1HG ARG A 287 29.087 43.687 −7.214 1.00 0.00 HATOM 1894 2HG ARG A 287 28.212 44.982 −6.362 1.00 0.00 H ATOM 1895 1HDARG A 287 26.940 42.861 −7.317 1.00 0.00 H ATOM 1896 2HD ARG A 28726.200 44.478 −7.379 1.00 0.00 H ATOM 1897 HE ARG A 287 27.726 43.604−9.754 1.00 0.00 H ATOM 1898 1HH1 ARG A 287 23.713 43.496 −9.561 1.000.00 H ATOM 1899 2HH1 ARG A 287 24.721 43.113 −8.183 1.00 0.00 H ATOM1900 1HH2 ARG A 287 24.708 44.341 −11.508 1.00 0.00 H ATOM 1901 2HH2 ARGA 287 26.442 44.573 −11.548 1.00 0.00 H ATOM 1902 N LYS A 288 30.78148.184 −9.234 1.00 0.00 N ATOM 1903 CA LYS A 288 31.797 48.774 −10.0911.00 0.00 C ATOM 1904 C LYS A 288 33.121 48.769 −9.329 1.00 0.00 C ATOM1905 O LYS A 288 34.162 48.375 −9.845 1.00 0.00 O ATOM 1906 CB LYS A 28831.424 50.221 −10.439 1.00 0.00 C ATOM 1907 CG LYS A 288 30.187 50.349−11.338 1.00 0.00 C ATOM 1908 CD LYS A 288 29.610 51.763 −11.182 1.000.00 C ATOM 1909 CE LYS A 288 28.734 52.170 −12.374 1.00 0.00 C ATOM1910 NZ LYS A 288 27.943 53.375 −12.066 1.00 0.00 N1+ ATOM 1911 H LYS A288 29.988 48.745 −8.959 1.00 0.00 H ATOM 1912 HA LYS A 288 31.89948.177 −10.998 1.00 0.00 H ATOM 1913 1HB LYS A 288 31.213 50.773 −9.5231.00 0.00 H ATOM 1914 2HB LYS A 288 32.253 50.694 −10.965 1.00 0.00 HATOM 1915 1HG LYS A 288 30.472 50.177 −12.376 1.00 0.00 H ATOM 1916 2HGLYS A 288 29.443 49.610 −11.039 1.00 0.00 H ATOM 1917 1HD LYS A 28828.997 51.809 −10.282 1.00 0.00 H ATOM 1918 2HD LYS A 288 30.426 52.481−11.103 1.00 0.00 H ATOM 1919 1HE LYS A 288 29.367 52.380 −13.236 1.000.00 H ATOM 1920 2HE LYS A 288 28.049 51.357 −12.616 1.00 0.00 H ATOM1921 1HZ LYS A 288 27.377 53.620 −12.866 1.00 0.00 H ATOM 1922 2HZ LYS A288 27.345 53.192 −11.274 1.00 0.00 H ATOM 1923 3HZ LYS A 288 28.56654.140 −11.848 1.00 0.00 H ATOM 1924 N PHE A 289 33.076 49.243 −8.0871.00 0.00 N ATOM 1925 CA PHE A 289 34.248 49.704 −7.368 1.00 0.00 C ATOM1926 C PHE A 289 34.636 48.717 −6.272 1.00 0.00 C ATOM 1927 O PHE A 28935.463 49.028 −5.418 1.00 0.00 O ATOM 1928 CB PHE A 289 33.965 51.104−6.817 1.00 0.00 C ATOM 1929 CG PHE A 289 33.732 52.146 −7.893 1.00 0.00C ATOM 1930 CD1 PHE A 289 34.785 52.507 −8.753 1.00 0.00 C ATOM 1931 CD2PHE A 289 32.475 52.760 −8.058 1.00 0.00 C ATOM 1932 CE1 PHE A 28934.597 53.466 −9.760 1.00 0.00 C ATOM 1933 CE2 PHE A 289 32.280 53.722−9.065 1.00 0.00 C ATOM 1934 CZ PHE A 289 33.343 54.078 −9.913 1.00 0.00C ATOM 1935 H PHE A 289 32.193 49.296 −7.598 1.00 0.00 H ATOM 1936 HAPHE A 289 35.064 49.871 −8.072 1.00 0.00 H ATOM 1937 1HB PHE A 28933.071 51.076 −6.194 1.00 0.00 H ATOM 1938 2HB PHE A 289 34.814 51.439−6.220 1.00 0.00 H ATOM 1939 HD1 PHE A 289 35.755 52.044 −8.644 1.000.00 H ATOM 1940 HD2 PHE A 289 31.654 52.493 −7.410 1.00 0.00 H ATOM1941 HE1 PHE A 289 35.415 53.731 −10.414 1.00 0.00 H ATOM 1942 HE2 PHE A289 31.312 54.187 −9.187 1.00 0.00 H ATOM 1943 HZ PHE A 289 33.19654.823 −10.681 1.00 0.00 H ATOM 1944 N SER A 290 34.052 47.521 −6.3031.00 0.00 N ATOM 1945 CA SER A 290 34.524 46.369 −5.552 1.00 0.00 C ATOM1946 C SER A 290 34.973 45.280 −6.531 1.00 0.00 C ATOM 1947 O SER A 29035.242 44.144 −6.141 1.00 0.00 O ATOM 1948 CB SER A 290 33.426 45.887−4.595 1.00 0.00 C ATOM 1949 OG SER A 290 32.132 45.976 −5.162 1.00 0.00O ATOM 1950 H SER A 290 33.231 47.374 −6.873 1.00 0.00 H ATOM 1951 HASER A 290 35.317 46.678 −4.871 1.00 0.00 H ATOM 1952 1HB SER A 29033.605 44.845 −4.331 1.00 0.00 H ATOM 1953 2HB SER A 290 33.438 46.497−3.692 1.00 0.00 H ATOM 1954 HG SER A 290 31.482 45.665 −4.527 1.00 0.00H ATOM 1955 N TYR A 291 35.055 45.616 −7.820 1.00 0.00 N ATOM 1956 CATYR A 291 35.599 44.690 −8.784 1.00 0.00 C ATOM 1957 C TYR A 291 37.11644.707 −8.598 1.00 0.00 C ATOM 1958 O TYR A 291 37.768 45.699 −8.9271.00 0.00 O ATOM 1959 CB TYR A 291 35.168 45.073 −10.206 1.00 0.00 CATOM 1960 CG TYR A 291 35.644 44.108 −11.278 1.00 0.00 C ATOM 1961 CD1TYR A 291 35.248 42.757 −11.250 1.00 0.00 C ATOM 1962 CD2 TYR A 29136.486 44.539 −12.320 1.00 0.00 C ATOM 1963 CE1 TYR A 291 35.698 41.857−12.231 1.00 0.00 C ATOM 1964 CE2 TYR A 291 36.930 43.643 −13.306 1.000.00 C ATOM 1965 CZ TYR A 291 36.543 42.291 −13.266 1.00 0.00 C ATOM1966 OH TYR A 291 36.970 41.407 −14.216 1.00 0.00 O ATOM 1967 H TYR A291 34.736 46.523 −8.127 1.00 0.00 H ATOM 1968 HA TYR A 291 35.15443.706 −8.636 1.00 0.00 H ATOM 1969 1HB TYR A 291 34.079 45.101 −10.2601.00 0.00 H ATOM 1970 2HB TYR A 291 35.570 46.055 −10.456 1.00 0.00 HATOM 1971 HD1 TYR A 291 34.593 42.403 −10.468 1.00 0.00 H ATOM 1972 HD2TYR A 291 36.801 45.571 −12.369 1.00 0.00 H ATOM 1973 HE1 TYR A 29135.393 40.821 −12.193 1.00 0.00 H ATOM 1974 HE2 TYR A 291 37.571 43.990−14.103 1.00 0.00 H ATOM 1975 HH TYR A 291 37.536 41.861 −14.845 1.000.00 H ATOM 1976 N ARG A 292 37.658 43.601 −8.077 1.00 0.00 N ATOM 1977CA ARG A 292 39.075 43.308 −7.892 1.00 0.00 C ATOM 1978 C ARG A 29239.546 43.710 −6.486 1.00 0.00 C ATOM 1979 O ARG A 292 40.662 44.200−6.338 1.00 0.00 O ATOM 1980 CB ARG A 292 39.976 43.919 −8.987 1.00 0.00C ATOM 1981 CG ARG A 292 39.522 43.636 −10.435 1.00 0.00 C ATOM 1982 CDARG A 292 40.123 44.654 −11.414 1.00 0.00 C ATOM 1983 NE ARG A 29239.767 46.042 −11.053 1.00 0.00 N ATOM 1984 CZ ARG A 292 40.600 47.083−11.222 1.00 0.00 C ATOM 1985 NH1 ARG A 292 41.584 46.972 −12.107 1.000.00 N1+ ATOM 1986 NH2 ARG A 292 40.469 48.185 −10.489 1.00 0.00 N ATOM1987 H ARG A 292 37.063 42.849 −7.758 1.00 0.00 H ATOM 1988 HA ARG A 29239.266 42.263 −8.137 1.00 0.00 H ATOM 1989 1HB ARG A 292 40.002 45.003−8.873 1.00 0.00 H ATOM 1990 2HB ARG A 292 40.986 43.520 −8.892 1.000.00 H ATOM 1991 1HG ARG A 292 39.845 42.638 −10.729 1.00 0.00 H ATOM1992 2HG ARG A 292 38.435 43.697 −10.494 1.00 0.00 H ATOM 1993 1HD ARG A292 41.209 44.567 −11.407 1.00 0.00 H ATOM 1994 2HD ARG A 292 39.75044.456 −12.419 1.00 0.00 H ATOM 1995 HE ARG A 292 38.848 46.189 −10.6621.00 0.00 H ATOM 1996 1HH1 ARG A 292 42.222 47.741 −12.252 1.00 0.00 HATOM 1997 2HH1 ARG A 292 41.694 46.118 −12.636 1.00 0.00 H ATOM 19981HH2 ARG A 292 41.101 48.960 −10.626 1.00 0.00 H ATOM 1999 2HH2 ARG A292 39.738 48.246 −9.795 1.00 0.00 H ATOM 2000 N SER A 293 38.755 43.475−5.434 1.00 0.00 N ATOM 2001 CA SER A 293 39.187 43.837 −4.091 1.00 0.00C ATOM 2002 C SER A 293 38.512 42.970 −3.020 1.00 0.00 C ATOM 2003 O SERA 293 37.691 42.108 −3.330 1.00 0.00 O ATOM 2004 CB SER A 293 38.92845.332 −3.870 1.00 0.00 C ATOM 2005 OG SER A 293 37.542 45.609 −3.7841.00 0.00 O ATOM 2006 H SER A 293 37.852 43.043 −5.568 1.00 0.00 H ATOM2007 HA SER A 293 40.274 43.783 −4.031 1.00 0.00 H ATOM 2008 1HB SER A293 39.402 45.650 −2.941 1.00 0.00 H ATOM 2009 2HB SER A 293 39.34345.900 −4.702 1.00 0.00 H ATOM 2010 HG SER A 293 37.411 46.550 −3.6461.00 0.00 H ATOM 2011 N ARG A 294 38.852 43.181 −1.741 1.00 0.00 N ATOM2012 CA ARG A 294 38.394 42.338 −0.641 1.00 0.00 C ATOM 2013 C ARG A 29436.948 42.658 −0.229 1.00 0.00 C ATOM 2014 O ARG A 294 36.636 42.7200.961 1.00 0.00 O ATOM 2015 CB ARG A 294 39.363 42.451 0.556 1.00 0.00 CATOM 2016 CG ARG A 294 39.528 43.875 1.128 1.00 0.00 C ATOM 2017 CD ARGA 294 40.010 43.824 2.588 1.00 0.00 C ATOM 2018 NE ARG A 294 40.23745.172 3.144 1.00 0.00 N ATOM 2019 CZ ARG A 294 40.343 45.502 4.442 1.000.00 C ATOM 2020 NH1 ARG A 294 40.181 44.572 5.383 1.00 0.00 N1+ ATOM2021 NH2 ARG A 294 40.597 46.761 4.788 1.00 0.00 N ATOM 2022 H ARG A 29439.455 43.955 −1.500 1.00 0.00 H ATOM 2023 HA ARG A 294 38.519 41.289−0.909 1.00 0.00 H ATOM 2024 1HB ARG A 294 39.005 41.826 1.374 1.00 0.00H ATOM 2025 2HB ARG A 294 40.356 42.119 0.253 1.00 0.00 H ATOM 2026 1HGARG A 294 40.260 44.423 0.534 1.00 0.00 H ATOM 2027 2HG ARG A 294 38.57044.395 1.092 1.00 0.00 H ATOM 2028 1HD ARG A 294 39.260 43.325 3.2021.00 0.00 H ATOM 2029 2HD ARG A 294 40.949 43.271 2.642 1.00 0.00 H ATOM2030 HE ARG A 294 40.315 45.887 2.434 1.00 0.00 H ATOM 2031 1HH1 ARG A294 40.261 44.822 6.359 1.00 0.00 H ATOM 2032 2HH1 ARG A 294 39.97943.618 5.122 1.00 0.00 H ATOM 2033 1HH2 ARG A 294 40.677 47.010 5.7631.00 0.00 H ATOM 2034 2HH2 ARG A 294 40.711 47.467 4.075 1.00 0.00 HATOM 2035 N VAL A 295 36.046 42.852 −1.188 1.00 0.00 N ATOM 2036 CA VALA 295 34.715 43.379 −0.946 1.00 0.00 C ATOM 2037 C VAL A 295 33.71942.549 −1.752 1.00 0.00 C ATOM 2038 O VAL A 295 33.739 42.568 −2.9761.00 0.00 O ATOM 2039 CB VAL A 295 34.663 44.867 −1.339 1.00 0.00 C ATOM2040 CG1 VAL A 295 33.277 45.455 −1.033 1.00 0.00 C ATOM 2041 CG2 VAL A295 35.716 45.682 −0.581 1.00 0.00 C ATOM 2042 H VAL A 295 36.272 42.628−2.147 1.00 0.00 H ATOM 2043 HA VAL A 295 34.499 43.346 0.122 1.00 0.00H ATOM 2044 HB VAL A 295 34.875 44.970 −2.403 1.00 0.00 H ATOM 2045 1HG1VAL A 295 33.258 46.507 −1.316 1.00 0.00 H ATOM 2046 2HG1 VAL A 29532.519 44.913 −1.598 1.00 0.00 H ATOM 2047 3HG1 VAL A 295 33.070 45.3630.034 1.00 0.00 H ATOM 2048 1HG2 VAL A 295 35.652 46.728 −0.881 1.000.00 H ATOM 2049 2HG2 VAL A 295 35.536 45.601 0.491 1.00 0.00 H ATOM2050 3HG2 VAL A 295 36.709 45.298 −0.812 1.00 0.00 H ATOM 2051 N ARG A296 32.823 41.844 −1.063 1.00 0.00 N ATOM 2052 CA ARG A 296 31.77041.061 −1.682 1.00 0.00 C ATOM 2053 C ARG A 296 30.447 41.647 −1.1821.00 0.00 C ATOM 2054 O ARG A 296 30.099 41.440 −0.016 1.00 0.00 O ATOM2055 CB ARG A 296 31.966 39.590 −1.290 1.00 0.00 C ATOM 2056 CG ARG A296 30.994 38.616 −1.977 1.00 0.00 C ATOM 2057 CD ARG A 296 29.71038.347 −1.173 1.00 0.00 C ATOM 2058 NE ARG A 296 28.509 38.973 −1.7611.00 0.00 N ATOM 2059 CZ ARG A 296 27.307 38.380 −1.874 1.00 0.00 C ATOM2060 NH1 ARG A 296 27.047 37.241 −1.241 1.00 0.00 N1+ ATOM 2061 NH2 ARGA 296 26.381 38.943 −2.637 1.00 0.00 N ATOM 2062 H ARG A 296 32.85441.836 −0.053 1.00 0.00 H ATOM 2063 HA ARG A 296 31.869 41.112 −2.7671.00 0.00 H ATOM 2064 1HB ARG A 296 32.974 39.274 −1.556 1.00 0.00 HATOM 2065 2HB ARG A 296 31.822 39.478 −0.216 1.00 0.00 H ATOM 2066 1HGARG A 296 30.691 39.023 −2.942 1.00 0.00 H ATOM 2067 2HG ARG A 29631.487 37.655 −2.127 1.00 0.00 H ATOM 2068 1HD ARG A 296 29.529 37.273−1.125 1.00 0.00 H ATOM 2069 2HD ARG A 296 29.823 38.742 −0.164 1.000.00 H ATOM 2070 HE ARG A 296 28.639 39.918 −2.092 1.00 0.00 H ATOM 20711HH1 ARG A 296 26.140 36.807 −1.335 1.00 0.00 H ATOM 2072 2HH1 ARG A 29627.756 36.810 −0.665 1.00 0.00 H ATOM 2073 1HH2 ARG A 296 25.473 38.510−2.732 1.00 0.00 H ATOM 2074 2HH2 ARG A 296 26.582 39.805 −3.124 1.000.00 H ATOM 2075 N PRO A 297 29.714 42.390 −2.026 1.00 0.00 N ATOM 2076CA PRO A 297 28.584 43.196 −1.573 1.00 0.00 C ATOM 2077 C PRO A 29727.278 42.423 −1.798 1.00 0.00 C ATOM 2078 O PRO A 297 27.277 41.414−2.507 1.00 0.00 O ATOM 2079 CB PRO A 297 28.634 44.468 −2.421 1.00 0.00C ATOM 2080 CG PRO A 297 29.207 43.973 −3.746 1.00 0.00 C ATOM 2081 CDPRO A 297 30.214 42.917 −3.294 1.00 0.00 C ATOM 2082 HA PRO A 297 28.69543.414 −0.511 1.00 0.00 H ATOM 2083 1HB PRO A 297 27.629 44.875 −2.5261.00 0.00 H ATOM 2084 2HB PRO A 297 29.275 45.204 −1.936 1.00 0.00 HATOM 2085 1HG PRO A 297 28.405 43.559 −4.357 1.00 0.00 H ATOM 2086 2HGPRO A 297 29.673 44.804 −4.274 1.00 0.00 H ATOM 2087 1HD PRO A 29731.200 43.356 −3.141 1.00 0.00 H ATOM 2088 2HD PRO A 297 30.286 42.108−4.021 1.00 0.00 H ATOM 2089 N CYS A 298 26.169 42.871 −1.210 1.00 0.00N ATOM 2090 CA CYS A 298 24.891 42.167 −1.192 1.00 0.00 C ATOM 2091 CCYS A 298 23.780 43.197 −0.971 1.00 0.00 C ATOM 2092 O CYS A 298 24.03744.242 −0.374 1.00 0.00 O ATOM 2093 CB CYS A 298 24.924 41.140 −0.0491.00 0.00 C ATOM 2094 SG CYS A 298 23.385 40.185 0.073 1.00 0.00 S ATOM2095 H CYS A 298 26.176 43.761 −0.733 1.00 0.00 H ATOM 2096 HA CYS A 29824.746 41.651 −2.142 1.00 0.00 H ATOM 2097 1HB CYS A 298 25.741 40.439−0.213 1.00 0.00 H ATOM 2098 2HB CYS A 298 25.073 41.657 0.899 1.00 0.00H ATOM 2099 HG CYS A 298 23.463 39.468 0.904 1.00 0.00 H ATOM 2100 N VALA 299 22.560 42.899 −1.422 1.00 0.00 N ATOM 2101 CA VAL A 299 21.38643.734 −1.217 1.00 0.00 C ATOM 2102 C VAL A 299 20.258 42.838 −0.7061.00 0.00 C ATOM 2103 O VAL A 299 20.076 41.732 −1.219 1.00 0.00 O ATOM2104 CB VAL A 299 21.004 44.459 −2.521 1.00 0.00 C ATOM 2105 CG1 VAL A299 20.693 43.513 −3.689 1.00 0.00 C ATOM 2106 CG2 VAL A 299 19.81445.400 −2.300 1.00 0.00 C ATOM 2107 H VAL A 299 22.408 42.047 −1.9421.00 0.00 H ATOM 2108 HA VAL A 299 21.629 44.539 −0.524 1.00 0.00 H ATOM2109 HB VAL A 299 21.797 45.153 −2.797 1.00 0.00 H ATOM 2110 1HG1 VAL A299 20.432 44.098 −4.571 1.00 0.00 H ATOM 2111 2HG1 VAL A 299 21.56942.901 −3.905 1.00 0.00 H ATOM 2112 3HG1 VAL A 299 19.857 42.867 −3.4221.00 0.00 H ATOM 2113 1HG2 VAL A 299 19.566 45.898 −3.237 1.00 0.00 HATOM 2114 2HG2 VAL A 299 18.955 44.825 −1.956 1.00 0.00 H ATOM 2115 3HG2VAL A 299 20.076 46.147 −1.550 1.00 0.00 H ATOM 2116 N VAL A 300 19.49743.303 0.284 1.00 0.00 N ATOM 2117 CA VAL A 300 18.382 42.565 0.860 1.000.00 C ATOM 2118 C VAL A 300 17.181 43.503 0.983 1.00 0.00 C ATOM 2119 OVAL A 300 17.339 44.702 1.194 1.00 0.00 O ATOM 2120 CB VAL A 300 18.78241.913 2.195 1.00 0.00 C ATOM 2121 CG1 VAL A 300 19.962 40.955 1.9851.00 0.00 C ATOM 2122 CG2 VAL A 300 19.134 42.937 3.280 1.00 0.00 C ATOM2123 H VAL A 300 19.682 44.214 0.677 1.00 0.00 H ATOM 2124 HA VAL A 30018.190 41.673 0.265 1.00 0.00 H ATOM 2125 HB VAL A 300 17.920 41.4012.622 1.00 0.00 H ATOM 2126 1HG1 VAL A 300 20.235 40.500 2.937 1.00 0.00H ATOM 2127 2HG1 VAL A 300 19.677 40.175 1.279 1.00 0.00 H ATOM 21283HG1 VAL A 300 20.814 41.508 1.590 1.00 0.00 H ATOM 2129 1HG2 VAL A 30019.408 42.416 4.197 1.00 0.00 H ATOM 2130 2HG2 VAL A 300 19.972 43.5482.946 1.00 0.00 H ATOM 2131 3HG2 VAL A 300 18.272 43.576 3.470 1.00 0.00H ATOM 2132 N TYR A 301 15.978 42.975 0.777 1.00 0.00 N ATOM 2133 CA TYRA 301 14.814 43.778 0.444 1.00 0.00 C ATOM 2134 C TYR A 301 13.57343.079 0.998 1.00 0.00 C ATOM 2135 O TYR A 301 13.425 41.864 0.846 1.000.00 O ATOM 2136 CB TYR A 301 14.739 43.992 −1.081 1.00 0.00 C ATOM 2137CG TYR A 301 15.182 42.820 −1.945 1.00 0.00 C ATOM 2138 CD1 TYR A 30114.244 41.944 −2.521 1.00 0.00 C ATOM 2139 CD2 TYR A 301 16.550 42.590−2.186 1.00 0.00 C ATOM 2140 CE1 TYR A 301 14.667 40.859 −3.310 1.000.00 C ATOM 2141 CE2 TYR A 301 16.978 41.484 −2.936 1.00 0.00 C ATOM2142 CZ TYR A 301 16.038 40.606 −3.502 1.00 0.00 C ATOM 2143 OH TYR A301 16.443 39.522 −4.226 1.00 0.00 O ATOM 2144 H TYR A 301 15.846 41.9770.850 1.00 0.00 H ATOM 2145 HA TYR A 301 14.942 44.786 0.837 1.00 0.00 HATOM 2146 1HB TYR A 301 13.710 44.206 −1.368 1.00 0.00 H ATOM 2147 2HBTYR A 301 15.377 44.830 −1.362 1.00 0.00 H ATOM 2148 HD1 TYR A 30113.188 42.100 −2.359 1.00 0.00 H ATOM 2149 HD2 TYR A 301 17.290 43.271−1.790 1.00 0.00 H ATOM 2150 HE1 TYR A 301 13.937 40.212 −3.774 1.000.00 H ATOM 2151 HE2 TYR A 301 18.034 41.305 −3.081 1.00 0.00 H ATOM2152 HH TYR A 301 17.402 39.499 −4.259 1.00 0.00 H ATOM 2153 N GLY A 30212.722 43.836 1.690 1.00 0.00 N ATOM 2154 CA GLY A 302 11.485 43.3452.273 1.00 0.00 C ATOM 2155 C GLY A 302 10.548 42.731 1.230 1.00 0.00 CATOM 2156 O GLY A 302 10.742 42.893 0.026 1.00 0.00 O ATOM 2157 H GLY A302 12.921 44.815 1.836 1.00 0.00 H ATOM 2158 1HA GLY A 302 11.71142.578 3.014 1.00 0.00 H ATOM 2159 2HA GLY A 302 10.957 44.170 2.7541.00 0.00 H ATOM 2160 N GLY A 303 9.537 41.994 1.689 1.00 0.00 N ATOM2161 CA GLY A 303 8.539 41.394 0.817 1.00 0.00 C ATOM 2162 C GLY A 3039.040 40.050 0.292 1.00 0.00 C ATOM 2163 O GLY A 303 8.352 39.039 0.3871.00 0.00 O ATOM 2164 H GLY A 303 9.441 41.831 2.682 1.00 0.00 H ATOM2165 1HA GLY A 303 7.615 41.238 1.374 1.00 0.00 H ATOM 2166 2HA GLY A303 8.347 42.057 −0.026 1.00 0.00 H ATOM 2167 N ALA A 304 10.250 40.038−0.266 1.00 0.00 N ATOM 2168 CA ALA A 304 10.794 38.859 −0.914 1.00 0.00C ATOM 2169 C ALA A 304 11.077 37.750 0.101 1.00 0.00 C ATOM 2170 O ALAA 304 11.351 38.028 1.273 1.00 0.00 O ATOM 2171 CB ALA A 304 12.07539.240 −1.656 1.00 0.00 C ATOM 2172 H ALA A 304 10.823 40.869 −0.2471.00 0.00 H ATOM 2173 HA ALA A 304 10.095 38.506 −1.672 1.00 0.00 H ATOM2174 1HB ALA A 304 12.488 38.357 −2.145 1.00 0.00 H ATOM 2175 2HB ALA A304 11.851 39.998 −2.405 1.00 0.00 H ATOM 2176 3HB ALA A 304 12.80239.635 −0.946 1.00 0.00 H ATOM 2177 N ASP A 305 11.078 36.502 −0.3821.00 0.00 N ATOM 2178 CA ASP A 305 11.501 35.325 0.367 1.00 0.00 C ATOM2179 C ASP A 305 12.806 35.634 1.105 1.00 0.00 C ATOM 2180 O ASP A 30513.834 35.883 0.472 1.00 0.00 O ATOM 2181 CB ASP A 305 11.704 34.142−0.597 1.00 0.00 C ATOM 2182 CG ASP A 305 12.380 32.954 0.073 1.00 0.00C ATOM 2183 OD1 ASP A 305 12.213 32.800 1.298 1.00 0.00 O ATOM 2184 OD2ASP A 305 13.125 32.230 −0.628 1.00 0.00 O1− ATOM 2185 H ASP A 30510.771 36.326 −1.327 1.00 0.00 H ATOM 2186 HA ASP A 305 10.723 35.0461.077 1.00 0.00 H ATOM 2187 1HB ASP A 305 10.737 33.810 −0.974 1.00 0.00H ATOM 2188 2HB ASP A 305 12.331 34.457 −1.432 1.00 0.00 H ATOM 2189 NILE A 306 12.773 35.601 2.438 1.00 0.00 N ATOM 2190 CA ILE A 306 13.95835.726 3.270 1.00 0.00 C ATOM 2191 C ILE A 306 15.004 34.708 2.805 1.000.00 C ATOM 2192 O ILE A 306 16.204 34.982 2.787 1.00 0.00 O ATOM 2193CB ILE A 306 13.570 35.547 4.754 1.00 0.00 C ATOM 2194 CG1 ILE A 30614.736 35.965 5.665 1.00 0.00 C ATOM 2195 CG2 ILE A 306 13.081 34.1235.069 1.00 0.00 C ATOM 2196 CD1 ILE A 306 14.466 35.723 7.151 1.00 0.00C ATOM 2197 H ILE A 306 11.893 35.484 2.918 1.00 0.00 H ATOM 2198 HA ILEA 306 14.323 36.752 3.231 1.00 0.00 H ATOM 2199 HB ILE A 306 12.64436.086 4.956 1.00 0.00 H ATOM 2200 1HG1 ILE A 306 15.627 35.398 5.3981.00 0.00 H ATOM 2201 2HG1 ILE A 306 14.932 37.030 5.538 1.00 0.00 HATOM 2202 1HG2 ILE A 306 12.821 34.053 6.125 1.00 0.00 H ATOM 2203 2HG2ILE A 306 12.202 33.898 4.464 1.00 0.00 H ATOM 2204 3HG2 ILE A 30613.871 33.408 4.841 1.00 0.00 H ATOM 2205 1HD1 ILE A 306 15.330 36.0417.735 1.00 0.00 H ATOM 2206 2HD1 ILE A 306 13.590 36.294 7.460 1.00 0.00H ATOM 2207 3HD1 ILE A 306 14.285 34.662 7.320 1.00 0.00 H ATOM 2208 NGLY A 307 14.533 33.529 2.414 1.00 0.00 N ATOM 2209 CA GLY A 307 15.31932.462 1.860 1.00 0.00 C ATOM 2210 C GLY A 307 16.163 32.949 0.686 1.000.00 C ATOM 2211 O GLY A 307 17.314 32.550 0.568 1.00 0.00 O ATOM 2212 HGLY A 307 13.547 33.326 2.495 1.00 0.00 H ATOM 2213 1HA GLY A 307 15.98632.066 2.626 1.00 0.00 H ATOM 2214 2HA GLY A 307 14.659 31.669 1.5091.00 0.00 H ATOM 2215 N GLN A 308 15.624 33.783 −0.204 1.00 0.00 N ATOM2216 CA GLN A 308 16.333 34.243 −1.391 1.00 0.00 C ATOM 2217 C GLN A 30817.581 35.024 −0.997 1.00 0.00 C ATOM 2218 O GLN A 308 18.546 35.083−1.756 1.00 0.00 O ATOM 2219 CB GLN A 308 15.381 35.073 −2.272 1.00 0.00C ATOM 2220 CG GLN A 308 15.941 35.518 −3.633 1.00 0.00 C ATOM 2221 CDGLN A 308 16.122 34.381 −4.635 1.00 0.00 C ATOM 2222 NE2 GLN A 30816.133 34.700 −5.921 1.00 0.00 N ATOM 2223 OE1 GLN A 308 16.234 33.211−4.272 1.00 0.00 O ATOM 2224 H GLN A 308 14.683 34.125 −0.070 1.00 0.00H ATOM 2225 HA GLN A 308 16.565 33.390 −2.030 1.00 0.00 H ATOM 2226 1HBGLN A 308 14.485 34.492 −2.488 1.00 0.00 H ATOM 2227 2HB GLN A 30815.103 35.986 −1.746 1.00 0.00 H ATOM 2228 1HG GLN A 308 15.262 36.240−4.087 1.00 0.00 H ATOM 2229 2HG GLN A 308 16.919 35.979 −3.492 1.000.00 H ATOM 2230 1HE2 GLN A 308 16.250 33.979 −6.619 1.00 0.00 H ATOM2231 2HE2 GLN A 308 16.025 35.663 −6.203 1.00 0.00 H ATOM 2232 N GLN A309 17.545 35.625 0.185 1.00 0.00 N ATOM 2233 CA GLN A 309 18.573 36.5180.666 1.00 0.00 C ATOM 2234 C GLN A 309 19.501 35.729 1.595 1.00 0.00 CATOM 2235 O GLN A 309 20.710 35.945 1.589 1.00 0.00 O ATOM 2236 CB GLN A309 17.870 37.714 1.312 1.00 0.00 C ATOM 2237 CG GLN A 309 17.142 38.5290.224 1.00 0.00 C ATOM 2238 CD GLN A 309 16.001 39.382 0.761 1.00 0.00 CATOM 2239 NE2 GLN A 309 15.404 40.198 −0.091 1.00 0.00 N ATOM 2240 OE1GLN A 309 15.640 39.322 1.929 1.00 0.00 O ATOM 2241 H GLN A 309 16.76635.469 0.808 1.00 0.00 H ATOM 2242 HA GLN A 309 19.082 36.977 −0.1821.00 0.00 H ATOM 2243 1HB GLN A 309 17.146 37.357 2.045 1.00 0.00 H ATOM2244 2HB GLN A 309 18.607 38.345 1.807 1.00 0.00 H ATOM 2245 1HG GLN A309 17.849 39.201 −0.261 1.00 0.00 H ATOM 2246 2HG GLN A 309 16.71937.851 −0.517 1.00 0.00 H ATOM 2247 1HE2 GLN A 309 14.642 40.783 0.2211.00 0.00 H ATOM 2248 2HE2 GLN A 309 15.709 40.236 −1.053 1.00 0.00 HATOM 2249 N ILE A 310 18.967 34.758 2.342 1.00 0.00 N ATOM 2250 CA ILE A310 19.774 33.761 3.035 1.00 0.00 C ATOM 2251 C ILE A 310 20.632 33.0341.995 1.00 0.00 C ATOM 2252 O ILE A 310 21.827 32.826 2.204 1.00 0.00 OATOM 2253 CB ILE A 310 18.872 32.792 3.830 1.00 0.00 C ATOM 2254 CG1 ILEA 310 18.234 33.536 5.017 1.00 0.00 C ATOM 2255 CG2 ILE A 310 19.64431.565 4.344 1.00 0.00 C ATOM 2256 CD1 ILE A 310 17.119 32.750 5.7141.00 0.00 C ATOM 2257 H ILE A 310 17.964 34.694 2.445 1.00 0.00 H ATOM2258 HA ILE A 310 20.369 34.247 3.808 1.00 0.00 H ATOM 2259 HB ILE A 31018.109 32.380 3.169 1.00 0.00 H ATOM 2260 1HG1 ILE A 310 18.997 33.7485.766 1.00 0.00 H ATOM 2261 2HG1 ILE A 310 17.799 34.473 4.668 1.00 0.00H ATOM 2262 1HG2 ILE A 310 18.966 30.914 4.897 1.00 0.00 H ATOM 22632HG2 ILE A 310 20.064 31.019 3.500 1.00 0.00 H ATOM 2264 3HG2 ILE A 31020.450 31.891 5.002 1.00 0.00 H ATOM 2265 1HD1 ILE A 310 16.719 33.3406.539 1.00 0.00 H ATOM 2266 2HD1 ILE A 310 16.323 32.538 5.001 1.00 0.00H ATOM 2267 3HD1 ILE A 310 17.521 31.813 6.099 1.00 0.00 H ATOM 2268 NARG A 311 20.030 32.681 0.857 1.00 0.00 N ATOM 2269 CA ARG A 311 20.67431.976 −0.241 1.00 0.00 C ATOM 2270 C ARG A 311 21.741 32.839 −0.9401.00 0.00 C ATOM 2271 O ARG A 311 22.281 32.404 −1.963 1.00 0.00 O ATOM2272 CB ARG A 311 19.617 31.454 −1.245 1.00 0.00 C ATOM 2273 CG ARG A311 18.820 30.240 −0.725 1.00 0.00 C ATOM 2274 CD ARG A 311 17.78829.682 −1.730 1.00 0.00 C ATOM 2275 NE ARG A 311 16.835 30.684 −2.2591.00 0.00 N ATOM 2276 CZ ARG A 311 15.567 30.904 −1.864 1.00 0.00 C ATOM2277 NH1 ARG A 311 15.074 30.373 −0.750 1.00 0.00 N1+ ATOM 2278 NH2 ARGA 311 14.778 31.691 −2.584 1.00 0.00 N ATOM 2279 H ARG A 311 19.05532.902 0.711 1.00 0.00 H ATOM 2280 HA ARG A 311 21.084 31.033 0.123 1.000.00 H ATOM 2281 1HB ARG A 311 18.900 32.246 −1.463 1.00 0.00 H ATOM2282 2HB ARG A 311 20.111 31.149 −2.168 1.00 0.00 H ATOM 2283 1HG ARG A311 19.507 29.428 −0.488 1.00 0.00 H ATOM 2284 2HG ARG A 311 18.27130.523 0.173 1.00 0.00 H ATOM 2285 1HD ARG A 311 18.309 29.258 −2.5891.00 0.00 H ATOM 2286 2HD ARG A 311 17.193 28.906 −1.248 1.00 0.00 HATOM 2287 HE ARG A 311 17.237 31.239 −3.001 1.00 0.00 H ATOM 2288 1HH1ARG A 311 14.118 30.558 −0.482 1.00 0.00 H ATOM 2289 2HH1 ARG A 31115.656 29.783 −0.172 1.00 0.00 H ATOM 2290 1HH2 ARG A 311 13.827 31.857−2.289 1.00 0.00 H ATOM 2291 2HH2 ARG A 311 15.129 32.123 −3.426 1.000.00 H ATOM 2292 N ASP A 312 22.066 34.029 −0.416 1.00 0.00 N ATOM 2293CA ASP A 312 23.196 34.840 −0.850 1.00 0.00 C ATOM 2294 C ASP A 31224.067 35.280 0.327 1.00 0.00 C ATOM 2295 O ASP A 312 25.284 35.0960.293 1.00 0.00 O ATOM 2296 CB ASP A 312 22.750 36.035 −1.693 1.00 0.00C ATOM 2297 CG ASP A 312 23.957 36.804 −2.202 1.00 0.00 C ATOM 2298 OD1ASP A 312 24.970 36.166 −2.562 1.00 0.00 O ATOM 2299 OD2 ASP A 31223.912 38.045 −2.233 1.00 0.00 O1− ATOM 2300 H ASP A 312 21.512 34.4200.332 1.00 0.00 H ATOM 2301 HA ASP A 312 23.758 34.302 −1.614 1.00 0.00H ATOM 2302 1HB ASP A 312 22.169 35.683 −2.545 1.00 0.00 H ATOM 2303 2HBASP A 312 22.137 36.700 −1.086 1.00 0.00 H ATOM 2304 N LEU A 313 23.46535.852 1.370 1.00 0.00 N ATOM 2305 CA LEU A 313 24.189 36.307 2.550 1.000.00 C ATOM 2306 C LEU A 313 25.117 35.215 3.072 1.00 0.00 C ATOM 2307 OLEU A 313 26.282 35.474 3.362 1.00 0.00 O ATOM 2308 CB LEU A 313 23.22736.694 3.681 1.00 0.00 C ATOM 2309 CG LEU A 313 22.531 38.052 3.513 1.000.00 C ATOM 2310 CD1 LEU A 313 21.519 38.189 4.656 1.00 0.00 C ATOM 2311CD2 LEU A 313 23.529 39.215 3.586 1.00 0.00 C ATOM 2312 H LEU A 31322.463 35.986 1.364 1.00 0.00 H ATOM 2313 HA LEU A 313 24.783 37.1852.296 1.00 0.00 H ATOM 2314 1HB LEU A 313 22.435 35.949 3.756 1.00 0.00H ATOM 2315 2HB LEU A 313 23.772 36.741 4.623 1.00 0.00 H ATOM 2316 HGLEU A 313 22.017 38.081 2.552 1.00 0.00 H ATOM 2317 1HD1 LEU A 31321.002 39.145 4.572 1.00 0.00 H ATOM 2318 2HD1 LEU A 313 20.793 37.3774.599 1.00 0.00 H ATOM 2319 3HD1 LEU A 313 22.041 38.142 5.612 1.00 0.00H ATOM 2320 1HD2 LEU A 313 22.997 40.158 3.463 1.00 0.00 H ATOM 23212HD2 LEU A 313 24.030 39.204 4.554 1.00 0.00 H ATOM 2322 3HD2 LEU A 31324.269 39.109 2.793 1.00 0.00 H ATOM 2323 N GLU A 314 24.596 33.9963.216 1.00 0.00 N ATOM 2324 CA GLU A 314 25.322 32.929 3.875 1.00 0.00 CATOM 2325 C GLU A 314 26.442 32.358 2.998 1.00 0.00 C ATOM 2326 O GLU A314 27.173 31.472 3.454 1.00 0.00 O ATOM 2327 CB GLU A 314 24.326 31.8614.344 1.00 0.00 C ATOM 2328 CG GLU A 314 23.537 32.367 5.564 1.00 0.00 CATOM 2329 CD GLU A 314 23.421 31.295 6.630 1.00 0.00 C ATOM 2330 OE1 GLUA 314 24.479 30.922 7.176 1.00 0.00 O ATOM 2331 OE2 GLU A 314 22.28230.869 6.909 1.00 0.00 O1− ATOM 2332 H GLU A 314 23.672 33.797 2.8611.00 0.00 H ATOM 2333 HA GLU A 314 25.682 33.278 4.843 1.00 0.00 H ATOM2334 1HB GLU A 314 23.628 31.635 3.537 1.00 0.00 H ATOM 2335 2HB GLU A314 24.866 30.955 4.620 1.00 0.00 H ATOM 2336 1HG GLU A 314 24.04733.229 5.995 1.00 0.00 H ATOM 2337 2HG GLU A 314 22.533 32.658 5.2541.00 0.00 H ATOM 2338 N ARG A 315 26.594 32.852 1.766 1.00 0.00 N ATOM2339 CA ARG A 315 27.792 32.608 0.980 1.00 0.00 C ATOM 2340 C ARG A 31528.940 33.437 1.566 1.00 0.00 C ATOM 2341 O ARG A 315 30.093 33.0201.525 1.00 0.00 O ATOM 2342 CB ARG A 315 27.587 33.030 −0.485 1.00 0.00C ATOM 2343 CG ARG A 315 26.358 32.416 −1.172 1.00 0.00 C ATOM 2344 CDARG A 315 26.188 33.043 −2.567 1.00 0.00 C ATOM 2345 NE ARG A 315 24.85532.769 −3.133 1.00 0.00 N ATOM 2346 CZ ARG A 315 24.233 33.493 −4.0791.00 0.00 C ATOM 2347 NH1 ARG A 315 24.816 34.563 −4.614 1.00 0.00 N1+ATOM 2348 NH2 ARG A 315 23.009 33.136 −4.457 1.00 0.00 N ATOM 2349 H ARGA 315 25.864 33.414 1.353 1.00 0.00 H ATOM 2350 HA ARG A 315 28.05231.550 1.032 1.00 0.00 H ATOM 2351 1HB ARG A 315 27.466 34.112 −0.5381.00 0.00 H ATOM 2352 2HB ARG A 315 28.455 32.733 −1.074 1.00 0.00 HATOM 2353 1HG ARG A 315 26.496 31.339 −1.271 1.00 0.00 H ATOM 2354 2HGARG A 315 25.469 32.615 −0.573 1.00 0.00 H ATOM 2355 1HD ARG A 31526.315 34.124 −2.498 1.00 0.00 H ATOM 2356 2HD ARG A 315 26.937 32.632−3.244 1.00 0.00 H ATOM 2357 HE ARG A 315 24.404 31.953 −2.745 1.00 0.00H ATOM 2358 1HH1 ARG A 315 24.336 35.097 −5.324 1.00 0.00 H ATOM 23592HH1 ARG A 315 25.738 34.841 −4.309 1.00 0.00 H ATOM 2360 1HH2 ARG A 31522.524 33.667 −5.167 1.00 0.00 H ATOM 2361 2HH2 ARG A 315 22.563 32.334−4.035 1.00 0.00 H ATOM 2362 N GLY A 316 28.619 34.645 2.025 1.00 0.00 NATOM 2363 CA GLY A 316 29.575 35.645 2.465 1.00 0.00 C ATOM 2364 C GLY A316 28.996 37.028 2.158 1.00 0.00 C ATOM 2365 O GLY A 316 28.255 37.1731.183 1.00 0.00 O ATOM 2366 H GLY A 316 27.650 34.922 2.086 1.00 0.00 HATOM 2367 1HA GLY A 316 29.745 35.539 3.536 1.00 0.00 H ATOM 2368 2HAGLY A 316 30.517 35.507 1.933 1.00 0.00 H ATOM 2369 N CYS A 317 29.32538.057 2.941 1.00 0.00 N ATOM 2370 CA CYS A 317 28.883 39.428 2.711 1.000.00 C ATOM 2371 C CYS A 317 29.800 40.358 3.506 1.00 0.00 C ATOM 2372 OCYS A 317 29.919 40.199 4.718 1.00 0.00 O ATOM 2373 CB CYS A 317 27.41739.563 3.144 1.00 0.00 C ATOM 2374 SG CYS A 317 26.883 41.294 3.166 1.000.00 S ATOM 2375 H CYS A 317 29.914 37.909 3.748 1.00 0.00 H ATOM 2376HA CYS A 317 28.915 39.647 1.644 1.00 0.00 H ATOM 2377 1HB CYS A 31726.780 39.016 2.449 1.00 0.00 H ATOM 2378 2HB CYS A 317 27.295 39.1544.147 1.00 0.00 H ATOM 2379 HG CYS A 317 25.830 41.349 3.481 1.00 0.00 HATOM 2380 N HIS A 318 30.474 41.300 2.834 1.00 0.00 N ATOM 2381 CA HIS A318 31.444 42.193 3.470 1.00 0.00 C ATOM 2382 C HIS A 318 30.885 43.6173.531 1.00 0.00 C ATOM 2383 O HIS A 318 31.498 44.502 4.124 1.00 0.00 OATOM 2384 CB HIS A 318 32.753 42.250 2.666 1.00 0.00 C ATOM 2385 CG HISA 318 33.410 40.942 2.291 1.00 0.00 C ATOM 2386 CD2 HIS A 318 33.04039.623 2.415 1.00 0.00 C ATOM 2387 ND1 HIS A 318 34.653 40.909 1.6641.00 0.00 N ATOM 2388 CE1 HIS A 318 34.952 39.628 1.393 1.00 0.00 C ATOM2389 NE2 HIS A 318 33.990 38.814 1.816 1.00 0.00 N ATOM 2390 H HIS A 31830.323 41.419 1.843 1.00 0.00 H ATOM 2391 HA HIS A 318 31.632 41.8594.490 1.00 0.00 H ATOM 2392 1HB HIS A 318 32.577 42.761 1.719 1.00 0.00H ATOM 2393 2HB HIS A 318 33.507 42.793 3.236 1.00 0.00 H ATOM 2394 HD2HIS A 318 32.124 39.365 2.925 1.00 0.00 H ATOM 2395 HD1 HIS A 318 35.15641.769 1.494 1.00 0.00 H ATOM 2396 HE1 HIS A 318 35.877 39.384 0.8921.00 0.00 H ATOM 2397 N LEU A 319 29.761 43.855 2.861 1.00 0.00 N ATOM2398 CA LEU A 319 29.164 45.163 2.645 1.00 0.00 C ATOM 2399 C LEU A 31927.727 44.879 2.219 1.00 0.00 C ATOM 2400 O LEU A 319 27.492 43.8901.521 1.00 0.00 O ATOM 2401 CB LEU A 319 29.957 45.938 1.577 1.00 0.00 CATOM 2402 CG LEU A 319 29.459 47.383 1.376 1.00 0.00 C ATOM 2403 CD1 LEUA 319 30.645 48.298 1.041 1.00 0.00 C ATOM 2404 CD2 LEU A 319 28.43347.494 0.240 1.00 0.00 C ATOM 2405 H LEU A 319 29.247 43.090 2.449 1.000.00 H ATOM 2406 HA LEU A 319 29.227 45.748 3.562 1.00 0.00 H ATOM 24071HB LEU A 319 31.005 45.990 1.870 1.00 0.00 H ATOM 2408 2HB LEU A 31929.872 45.426 0.619 1.00 0.00 H ATOM 2409 HG LEU A 319 28.976 47.7322.289 1.00 0.00 H ATOM 2410 1HD1 LEU A 319 30.288 49.318 0.899 1.00 0.00H ATOM 2411 2HD1 LEU A 319 31.365 48.275 1.858 1.00 0.00 H ATOM 24123HD1 LEU A 319 31.124 47.951 0.125 1.00 0.00 H ATOM 2413 1HD2 LEU A 31928.114 48.532 0.138 1.00 0.00 H ATOM 2414 2HD2 LEU A 319 28.887 47.161−0.694 1.00 0.00 H ATOM 2415 3HD2 LEU A 319 27.569 46.870 0.467 1.000.00 H ATOM 2416 N LEU A 320 26.768 45.678 2.676 1.00 0.00 N ATOM 2417CA LEU A 320 25.365 45.306 2.623 1.00 0.00 C ATOM 2418 C LEU A 32024.502 46.547 2.448 1.00 0.00 C ATOM 2419 O LEU A 320 24.774 47.5713.073 1.00 0.00 O ATOM 2420 CB LEU A 320 25.026 44.603 3.940 1.00 0.00 CATOM 2421 CG LEU A 320 23.575 44.115 4.057 1.00 0.00 C ATOM 2422 CD1 LEUA 320 23.172 43.159 2.930 1.00 0.00 C ATOM 2423 CD2 LEU A 320 23.46643.354 5.376 1.00 0.00 C ATOM 2424 H LEU A 320 27.005 46.575 3.075 1.000.00 H ATOM 2425 HA LEU A 320 25.199 44.629 1.785 1.00 0.00 H ATOM 24261HB LEU A 320 25.662 43.725 4.059 1.00 0.00 H ATOM 2427 2HB LEU A 32025.194 45.287 4.772 1.00 0.00 H ATOM 2428 HG LEU A 320 22.898 44.9673.994 1.00 0.00 H ATOM 2429 1HD1 LEU A 320 22.136 42.850 3.069 1.00 0.00H ATOM 2430 2HD1 LEU A 320 23.275 43.664 1.970 1.00 0.00 H ATOM 24313HD1 LEU A 320 23.818 42.281 2.949 1.00 0.00 H ATOM 2432 1HD2 LEU A 32022.447 42.987 5.501 1.00 0.00 H ATOM 2433 2HD2 LEU A 320 24.157 42.5115.367 1.00 0.00 H ATOM 2434 3HD2 LEU A 320 23.716 44.020 6.202 1.00 0.00H ATOM 2435 N VAL A 321 23.452 46.431 1.637 1.00 0.00 N ATOM 2436 CA VALA 321 22.434 47.453 1.469 1.00 0.00 C ATOM 2437 C VAL A 321 21.09346.812 1.845 1.00 0.00 C ATOM 2438 O VAL A 321 20.824 45.687 1.413 1.000.00 O ATOM 2439 CB VAL A 321 22.436 47.962 0.018 1.00 0.00 C ATOM 2440CG1 VAL A 321 21.572 49.223 −0.067 1.00 0.00 C ATOM 2441 CG2 VAL A 32123.849 48.280 −0.496 1.00 0.00 C ATOM 2442 H VAL A 321 23.327 45.5911.090 1.00 0.00 H ATOM 2443 HA VAL A 321 22.669 48.308 2.103 1.00 0.00 HATOM 2444 HB VAL A 321 22.052 47.183 −0.641 1.00 0.00 H ATOM 2445 1HG1VAL A 321 21.567 49.592 −1.093 1.00 0.00 H ATOM 2446 2HG1 VAL A 32120.553 48.987 0.238 1.00 0.00 H ATOM 2447 3HG1 VAL A 321 21.981 49.9890.591 1.00 0.00 H ATOM 2448 1HG2 VAL A 321 23.790 48.635 −1.525 1.000.00 H ATOM 2449 2HG2 VAL A 321 24.298 49.052 0.129 1.00 0.00 H ATOM2450 3HG2 VAL A 321 24.461 47.379 −0.457 1.00 0.00 H ATOM 2451 N ALA A322 20.264 47.466 2.662 1.00 0.00 N ATOM 2452 CA ALA A 322 19.098 46.8133.244 1.00 0.00 C ATOM 2453 C ALA A 322 17.926 47.764 3.486 1.00 0.00 CATOM 2454 O ALA A 322 18.103 48.840 4.048 1.00 0.00 O ATOM 2455 CB ALA A322 19.506 46.165 4.567 1.00 0.00 C ATOM 2456 H ALA A 322 20.439 48.4352.889 1.00 0.00 H ATOM 2457 HA ALA A 322 18.769 46.005 2.590 1.00 0.00 HATOM 2458 1HB ALA A 322 18.642 45.673 5.012 1.00 0.00 H ATOM 2459 2HBALA A 322 20.289 45.429 4.385 1.00 0.00 H ATOM 2460 3HB ALA A 322 19.87846.931 5.247 1.00 0.00 H ATOM 2461 N THR A 323 16.710 47.332 3.147 1.000.00 N ATOM 2462 CA THR A 323 15.513 47.989 3.643 1.00 0.00 C ATOM 2463C THR A 323 15.367 47.574 5.120 1.00 0.00 C ATOM 2464 O THR A 323 15.31946.365 5.365 1.00 0.00 O ATOM 2465 CB THR A 323 14.306 47.518 2.811 1.000.00 C ATOM 2466 CG2 THR A 323 14.396 48.006 1.361 1.00 0.00 C ATOM 2467OG1 THR A 323 14.239 46.100 2.807 1.00 0.00 O ATOM 2468 H THR A 32316.610 46.534 2.535 1.00 0.00 H ATOM 2469 HA THR A 323 15.626 49.0693.552 1.00 0.00 H ATOM 2470 HB THR A 323 13.387 47.899 3.256 1.00 0.00 HATOM 2471 1HG2 THR A 323 13.528 47.654 0.804 1.00 0.00 H ATOM 2472 2HG2THR A 323 14.421 49.096 1.345 1.00 0.00 H ATOM 2473 3HG2 THR A 32315.304 47.616 0.901 1.00 0.00 H ATOM 2474 HG1 THR A 323 13.484 45.8162.286 1.00 0.00 H ATOM 2475 N PRO A 324 15.269 48.496 6.095 1.00 0.00 NATOM 2476 CA PRO A 324 15.544 48.216 7.502 1.00 0.00 C ATOM 2477 C PRO A324 14.872 46.960 8.068 1.00 0.00 C ATOM 2478 O PRO A 324 15.510 46.1408.729 1.00 0.00 O ATOM 2479 CB PRO A 324 15.093 49.474 8.242 1.00 0.00 CATOM 2480 CG PRO A 324 15.494 50.578 7.268 1.00 0.00 C ATOM 2481 CD PROA 324 15.309 49.942 5.885 1.00 0.00 C ATOM 2482 HA PRO A 324 16.62048.132 7.653 1.00 0.00 H ATOM 2483 1HB PRO A 324 14.017 49.428 8.4151.00 0.00 H ATOM 2484 2HB PRO A 324 15.611 49.540 9.198 1.00 0.00 H ATOM2485 1HG PRO A 324 14.847 51.443 7.411 1.00 0.00 H ATOM 2486 2HG PRO A324 16.530 50.866 7.451 1.00 0.00 H ATOM 2487 1HD PRO A 324 16.14150.191 5.227 1.00 0.00 H ATOM 2488 2HD PRO A 324 14.375 50.269 5.4291.00 0.00 H ATOM 2489 N GLY A 325 13.578 46.794 7.797 1.00 0.00 N ATOM2490 CA GLY A 325 12.819 45.667 8.312 1.00 0.00 C ATOM 2491 C GLY A 32513.486 44.338 7.947 1.00 0.00 C ATOM 2492 O GLY A 325 13.493 43.4028.742 1.00 0.00 O ATOM 2493 H GLY A 325 13.094 47.463 7.216 1.00 0.00 HATOM 2494 1HA GLY A 325 12.756 45.737 9.398 1.00 0.00 H ATOM 2495 2HAGLY A 325 11.815 45.680 7.888 1.00 0.00 H ATOM 2496 N ARG A 326 14.08644.261 6.756 1.00 0.00 N ATOM 2497 CA ARG A 326 14.723 43.054 6.254 1.000.00 C ATOM 2498 C ARG A 326 16.220 43.070 6.585 1.00 0.00 C ATOM 2499 OARG A 326 17.026 42.392 5.949 1.00 0.00 O ATOM 2500 CB ARG A 326 14.39442.886 4.763 1.00 0.00 C ATOM 2501 CG ARG A 326 15.010 41.669 4.053 1.000.00 C ATOM 2502 CD ARG A 326 15.002 40.352 4.848 1.00 0.00 C ATOM 2503NE ARG A 326 13.659 39.845 5.151 1.00 0.00 N ATOM 2504 CZ ARG A 32612.806 39.257 4.310 1.00 0.00 C ATOM 2505 NH1 ARG A 326 13.064 39.2163.005 1.00 0.00 N1+ ATOM 2506 NH2 ARG A 326 11.711 38.703 4.818 1.000.00 N ATOM 2507 H ARG A 326 14.113 45.069 6.151 1.00 0.00 H ATOM 2508HA ARG A 326 14.184 42.179 6.619 1.00 0.00 H ATOM 2509 1HB ARG A 32613.316 42.788 4.637 1.00 0.00 H ATOM 2510 2HB ARG A 326 14.745 43.7594.212 1.00 0.00 H ATOM 2511 1HG ARG A 326 14.464 41.470 3.131 1.00 0.00H ATOM 2512 2HG ARG A 326 16.055 41.875 3.819 1.00 0.00 H ATOM 2513 1HDARG A 326 15.514 39.578 4.275 1.00 0.00 H ATOM 2514 2HD ARG A 326 15.51340.497 5.799 1.00 0.00 H ATOM 2515 HE ARG A 326 13.401 39.983 6.118 1.000.00 H ATOM 2516 1HH1 ARG A 326 12.414 38.769 2.375 1.00 0.00 H ATOM2517 2HH1 ARG A 326 13.911 39.632 2.644 1.00 0.00 H ATOM 2518 1HH2 ARG A326 11.045 38.250 4.209 1.00 0.00 H ATOM 2519 2HH2 ARG A 326 11.54438.735 5.814 1.00 0.00 H ATOM 2520 N LEU A 327 16.597 43.806 7.626 1.000.00 N ATOM 2521 CA LEU A 327 17.877 43.651 8.284 1.00 0.00 C ATOM 2522C LEU A 327 17.606 43.095 9.677 1.00 0.00 C ATOM 2523 O LEU A 327 18.22342.108 10.074 1.00 0.00 O ATOM 2524 CB LEU A 327 18.624 44.985 8.3231.00 0.00 C ATOM 2525 CG LEU A 327 20.113 44.789 8.640 1.00 0.00 C ATOM2526 CD1 LEU A 327 20.883 44.162 7.473 1.00 0.00 C ATOM 2527 CD2 LEU A327 20.733 46.152 8.924 1.00 0.00 C ATOM 2528 H LEU A 327 15.979 44.5147.994 1.00 0.00 H ATOM 2529 HA LEU A 327 18.519 43.005 7.685 1.00 0.00 HATOM 2530 1HB LEU A 327 18.541 45.477 7.354 1.00 0.00 H ATOM 2531 2HBLEU A 327 18.190 45.624 9.092 1.00 0.00 H ATOM 2532 HG LEU A 327 20.21944.118 9.492 1.00 0.00 H ATOM 2533 1HD1 LEU A 327 21.931 44.045 7.7491.00 0.00 H ATOM 2534 2HD1 LEU A 327 20.458 43.186 7.239 1.00 0.00 HATOM 2535 3HD1 LEU A 327 20.808 44.809 6.599 1.00 0.00 H ATOM 2536 1HD2LEU A 327 21.792 46.031 9.151 1.00 0.00 H ATOM 2537 2HD2 LEU A 32720.621 46.792 8.048 1.00 0.00 H ATOM 2538 3HD2 LEU A 327 20.229 46.6119.775 1.00 0.00 H ATOM 2539 N VAL A 328 16.643 43.679 10.392 1.00 0.00 NATOM 2540 CA VAL A 328 16.180 43.141 11.665 1.00 0.00 C ATOM 2541 C VALA 328 15.821 41.661 11.476 1.00 0.00 C ATOM 2542 O VAL A 328 16.26040.799 12.239 1.00 0.00 O ATOM 2543 CB VAL A 328 14.993 43.968 12.1941.00 0.00 C ATOM 2544 CG1 VAL A 328 14.470 43.384 13.510 1.00 0.00 CATOM 2545 CG2 VAL A 328 15.408 45.425 12.438 1.00 0.00 C ATOM 2546 H VALA 328 16.207 44.526 10.055 1.00 0.00 H ATOM 2547 HA VAL A 328 16.94643.294 12.425 1.00 0.00 H ATOM 2548 HB VAL A 328 14.191 43.966 11.4561.00 0.00 H ATOM 2549 1HG1 VAL A 328 13.632 43.983 13.867 1.00 0.00 HATOM 2550 2HG1 VAL A 328 14.139 42.358 13.347 1.00 0.00 H ATOM 2551 3HG1VAL A 328 15.266 43.394 14.255 1.00 0.00 H ATOM 2552 1HG2 VAL A 32814.553 45.989 12.811 1.00 0.00 H ATOM 2553 2HG2 VAL A 328 16.212 45.45613.174 1.00 0.00 H ATOM 2554 3HG2 VAL A 328 15.754 45.867 11.504 1.000.00 H ATOM 2555 N ASP A 329 15.077 41.370 10.404 1.00 0.00 N ATOM 2556CA ASP A 329 14.580 40.037 10.081 1.00 0.00 C ATOM 2557 C ASP A 32915.716 39.037 9.810 1.00 0.00 C ATOM 2558 O ASP A 329 15.490 37.8379.679 1.00 0.00 O ATOM 2559 CB ASP A 329 13.657 40.159 8.861 1.00 0.00 CATOM 2560 CG ASP A 329 12.850 38.917 8.533 1.00 0.00 C ATOM 2561 OD1 ASPA 329 12.418 38.234 9.483 1.00 0.00 O ATOM 2562 OD2 ASP A 329 12.61538.707 7.321 1.00 0.00 O1− ATOM 2563 H ASP A 329 14.824 42.098 9.7511.00 0.00 H ATOM 2564 HA ASP A 329 13.953 39.676 10.896 1.00 0.00 H ATOM2565 1HB ASP A 329 12.937 40.960 9.027 1.00 0.00 H ATOM 2566 2HB ASP A329 14.252 40.384 7.975 1.00 0.00 H ATOM 2567 N MET A 330 16.950 39.5269.678 1.00 0.00 N ATOM 2568 CA MET A 330 18.132 38.723 9.423 1.00 0.00 CATOM 2569 C MET A 330 19.016 38.672 10.668 1.00 0.00 C ATOM 2570 O MET A330 19.720 37.683 10.881 1.00 0.00 O ATOM 2571 CB MET A 330 18.89839.340 8.252 1.00 0.00 C ATOM 2572 CG MET A 330 18.206 39.083 6.916 1.000.00 C ATOM 2573 SD MET A 330 18.359 37.367 6.355 1.00 0.00 S ATOM 2574CE MET A 330 17.908 37.579 4.621 1.00 0.00 C ATOM 2575 H MET A 33017.110 40.520 9.754 1.00 0.00 H ATOM 2576 HA MET A 330 17.833 37.7159.139 1.00 0.00 H ATOM 2577 1HB MET A 330 18.972 40.418 8.393 1.00 0.00H ATOM 2578 2HB MET A 330 19.898 38.910 8.204 1.00 0.00 H ATOM 2579 1HGMET A 330 17.143 39.307 7.007 1.00 0.00 H ATOM 2580 2HG MET A 330 18.64639.721 6.149 1.00 0.00 H ATOM 2581 1HE MET A 330 17.949 36.615 4.1141.00 0.00 H ATOM 2582 2HE MET A 330 16.898 37.982 4.555 1.00 0.00 H ATOM2583 3HE MET A 330 18.606 38.269 4.146 1.00 0.00 H ATOM 2584 N MET A 33119.003 39.736 11.466 1.00 0.00 N ATOM 2585 CA MET A 331 19.748 39.83312.710 1.00 0.00 C ATOM 2586 C MET A 331 19.180 38.824 13.700 1.00 0.00C ATOM 2587 O MET A 331 19.903 37.962 14.201 1.00 0.00 O ATOM 2588 CBMET A 331 19.667 41.263 13.256 1.00 0.00 C ATOM 2589 CG MET A 331 20.51942.211 12.406 1.00 0.00 C ATOM 2590 SD MET A 331 20.126 43.969 12.5671.00 0.00 S ATOM 2591 CE MET A 331 20.310 44.138 14.354 1.00 0.00 C ATOM2592 H MET A 331 18.451 40.545 11.220 1.00 0.00 H ATOM 2593 HA MET A 33120.806 39.657 12.516 1.00 0.00 H ATOM 2594 1HB MET A 331 18.632 41.60313.234 1.00 0.00 H ATOM 2595 2HB MET A 331 20.034 41.282 14.282 1.000.00 H ATOM 2596 1HG MET A 331 21.568 42.105 12.684 1.00 0.00 H ATOM2597 2HG MET A 331 20.396 41.964 11.352 1.00 0.00 H ATOM 2598 1HE MET A331 20.105 45.169 14.645 1.00 0.00 H ATOM 2599 2HE MET A 331 19.60943.472 14.857 1.00 0.00 H ATOM 2600 3HE MET A 331 21.329 43.877 14.6411.00 0.00 H ATOM 2601 N GLU A 332 17.865 38.884 13.920 1.00 0.00 N ATOM2602 CA GLU A 332 17.158 38.012 14.846 1.00 0.00 C ATOM 2603 C GLU A 33217.308 36.536 14.474 1.00 0.00 C ATOM 2604 O GLU A 332 16.894 35.65515.223 1.00 0.00 O ATOM 2605 CB GLU A 332 15.669 38.344 14.788 1.00 0.00C ATOM 2606 CG GLU A 332 15.339 39.729 15.336 1.00 0.00 C ATOM 2607 CDGLU A 332 13.868 40.056 15.168 1.00 0.00 C ATOM 2608 OE1 GLU A 33213.147 39.242 14.544 1.00 0.00 O ATOM 2609 OE2 GLU A 332 13.508 41.13015.683 1.00 0.00 O1− ATOM 2610 H GLU A 332 17.302 39.565 13.431 1.000.00 H ATOM 2611 HA GLU A 332 17.574 38.128 15.847 1.00 0.00 H ATOM 26121HB GLU A 332 15.329 38.312 13.752 1.00 0.00 H ATOM 2613 2HB GLU A 33215.110 37.617 15.376 1.00 0.00 H ATOM 2614 1HG GLU A 332 15.582 39.76716.398 1.00 0.00 H ATOM 2615 2HG GLU A 332 15.922 40.480 14.803 1.000.00 H ATOM 2616 N ARG A 333 17.779 36.259 13.261 1.00 0.00 N ATOM 2617CA ARG A 333 17.801 34.931 12.684 1.00 0.00 C ATOM 2618 C ARG A 33319.250 34.599 12.312 1.00 0.00 C ATOM 2619 O ARG A 333 19.526 33.66811.554 1.00 0.00 O ATOM 2620 CB ARG A 333 16.769 34.867 11.540 1.00 0.00C ATOM 2621 CG ARG A 333 15.467 35.537 12.028 1.00 0.00 C ATOM 2622 CDARG A 333 14.206 35.296 11.188 1.00 0.00 C ATOM 2623 NE ARG A 333 13.25236.421 11.270 1.00 0.00 N ATOM 2624 CZ ARG A 333 12.892 37.163 12.3301.00 0.00 C ATOM 2625 NH1 ARG A 333 13.156 36.784 13.575 1.00 0.00 N1+ATOM 2626 NH2 ARG A 333 12.281 38.321 12.139 1.00 0.00 N ATOM 2627 H ARGA 333 18.151 36.999 12.682 1.00 0.00 H ATOM 2628 HA ARG A 333 17.30934.232 13.361 1.00 0.00 H ATOM 2629 1HB ARG A 333 17.158 35.394 10.6691.00 0.00 H ATOM 2630 2HB ARG A 333 16.579 33.826 11.279 1.00 0.00 HATOM 2631 1HG ARG A 333 15.226 35.179 13.029 1.00 0.00 H ATOM 2632 2HGARG A 333 15.602 36.619 12.052 1.00 0.00 H ATOM 2633 1HD ARG A 33314.485 35.167 10.142 1.00 0.00 H ATOM 2634 2HD ARG A 333 13.699 34.39811.541 1.00 0.00 H ATOM 2635 HE ARG A 333 12.848 36.607 10.363 1.00 0.00H ATOM 2636 1HH1 ARG A 333 12.872 37.365 14.351 1.00 0.00 H ATOM 26372HH1 ARG A 333 13.642 35.915 13.747 1.00 0.00 H ATOM 2638 1HH2 ARG A 33312.008 38.884 12.932 1.00 0.00 H ATOM 2639 2HH2 ARG A 333 12.089 38.64211.201 1.00 0.00 H ATOM 2640 N GLY A 334 20.185 35.356 12.894 1.00 0.00N ATOM 2641 CA GLY A 334 21.579 34.990 13.026 1.00 0.00 C ATOM 2642 CGLY A 334 22.355 35.110 11.719 1.00 0.00 C ATOM 2643 O GLY A 334 23.43134.528 11.602 1.00 0.00 O ATOM 2644 H GLY A 334 19.938 36.255 13.2831.00 0.00 H ATOM 2645 1HA GLY A 334 22.059 35.642 13.756 1.00 0.00 HATOM 2646 2HA GLY A 334 21.654 33.955 13.360 1.00 0.00 H ATOM 2647 N LYSA 335 21.843 35.858 10.742 1.00 0.00 N ATOM 2648 CA LYS A 335 22.46435.978 9.430 1.00 0.00 C ATOM 2649 C LYS A 335 23.287 37.261 9.335 1.000.00 C ATOM 2650 O LYS A 335 24.110 37.399 8.433 1.00 0.00 O ATOM 2651CB LYS A 335 21.389 35.962 8.335 1.00 0.00 C ATOM 2652 CG LYS A 33520.351 34.843 8.494 1.00 0.00 C ATOM 2653 CD LYS A 335 21.019 33.4668.593 1.00 0.00 C ATOM 2654 CE LYS A 335 19.979 32.341 8.601 1.00 0.00 CATOM 2655 NZ LYS A 335 20.613 31.046 8.902 1.00 0.00 N1+ ATOM 2656 H LYSA 335 20.988 36.373 10.895 1.00 0.00 H ATOM 2657 HA LYS A 335 23.09635.109 9.246 1.00 0.00 H ATOM 2658 1HB LYS A 335 20.846 36.907 8.3451.00 0.00 H ATOM 2659 2HB LYS A 335 21.862 35.825 7.363 1.00 0.00 H ATOM2660 1HG LYS A 335 19.771 35.010 9.401 1.00 0.00 H ATOM 2661 2HG LYS A335 19.683 34.841 7.632 1.00 0.00 H ATOM 2662 1HD LYS A 335 21.68033.321 7.738 1.00 0.00 H ATOM 2663 2HD LYS A 335 21.599 33.409 9.5141.00 0.00 H ATOM 2664 1HE LYS A 335 19.225 32.548 9.361 1.00 0.00 H ATOM2665 2HE LYS A 335 19.502 32.280 7.623 1.00 0.00 H ATOM 2666 1HZ LYS A335 19.911 30.319 8.903 1.00 0.00 H ATOM 2667 2HZ LYS A 335 21.30930.840 8.200 1.00 0.00 H ATOM 2668 3HZ LYS A 335 21.053 31.088 9.8101.00 0.00 H ATOM 2669 N ILE A 336 23.057 38.205 10.244 1.00 0.00 N ATOM2670 CA ILE A 336 23.633 39.538 10.190 1.00 0.00 C ATOM 2671 C ILE A 33624.018 39.940 11.605 1.00 0.00 C ATOM 2672 O ILE A 336 23.314 39.62112.558 1.00 0.00 O ATOM 2673 CB ILE A 336 22.610 40.534 9.610 1.00 0.00C ATOM 2674 CG1 ILE A 336 22.322 40.285 8.120 1.00 0.00 C ATOM 2675 CG2ILE A 336 23.039 41.995 9.828 1.00 0.00 C ATOM 2676 CD1 ILE A 336 23.51040.535 7.193 1.00 0.00 C ATOM 2677 H ILE A 336 22.451 38.013 11.029 1.000.00 H ATOM 2678 HA ILE A 336 24.508 39.531 9.540 1.00 0.00 H ATOM 2679HB ILE A 336 21.698 40.506 10.205 1.00 0.00 H ATOM 2680 1HG1 ILE A 33622.021 39.247 7.976 1.00 0.00 H ATOM 2681 2HG1 ILE A 336 21.519 40.9447.790 1.00 0.00 H ATOM 2682 1HG2 ILE A 336 22.288 42.662 9.404 1.00 0.00H ATOM 2683 2HG2 ILE A 336 23.134 42.190 10.897 1.00 0.00 H ATOM 26843HG2 ILE A 336 23.997 42.170 9.340 1.00 0.00 H ATOM 2685 1HD1 ILE A 33623.217 40.335 6.163 1.00 0.00 H ATOM 2686 2HD1 ILE A 336 23.830 41.5737.285 1.00 0.00 H ATOM 2687 3HD1 ILE A 336 24.333 39.876 7.471 1.00 0.00H ATOM 2688 N GLY A 337 25.133 40.644 11.727 1.00 0.00 N ATOM 2689 CAGLY A 337 25.565 41.309 12.934 1.00 0.00 C ATOM 2690 C GLY A 337 26.34142.534 12.477 1.00 0.00 C ATOM 2691 O GLY A 337 26.918 42.512 11.3901.00 0.00 O ATOM 2692 H GLY A 337 25.755 40.746 10.938 1.00 0.00 H ATOM2693 1HA GLY A 337 24.694 41.592 13.526 1.00 0.00 H ATOM 2694 2HA GLY A337 26.195 40.636 13.515 1.00 0.00 H ATOM 2695 N LEU A 338 26.313 43.61913.239 1.00 0.00 N ATOM 2696 CA LEU A 338 26.924 44.883 12.862 1.00 0.00C ATOM 2697 C LEU A 338 27.979 45.218 13.922 1.00 0.00 C ATOM 2698 O LEUA 338 28.472 46.342 14.017 1.00 0.00 O ATOM 2699 CB LEU A 338 25.81845.939 12.702 1.00 0.00 C ATOM 2700 CG LEU A 338 24.678 45.451 11.7811.00 0.00 C ATOM 2701 CD1 LEU A 338 23.457 46.360 11.883 1.00 0.00 CATOM 2702 CD2 LEU A 338 25.132 45.359 10.320 1.00 0.00 C ATOM 2703 H LEUA 338 25.848 43.595 14.135 1.00 0.00 H ATOM 2704 HA LEU A 338 27.31644.810 11.848 1.00 0.00 H ATOM 2705 1HB LEU A 338 25.390 46.168 13.6781.00 0.00 H ATOM 2706 2HB LEU A 338 26.240 46.846 12.269 1.00 0.00 HATOM 2707 HG LEU A 338 24.419 44.423 12.036 1.00 0.00 H ATOM 2708 1HD1LEU A 338 22.672 45.991 11.223 1.00 0.00 H ATOM 2709 2HD1 LEU A 33823.093 46.367 12.910 1.00 0.00 H ATOM 2710 3HD1 LEU A 338 23.732 47.37311.588 1.00 0.00 H ATOM 2711 1HD2 LEU A 338 24.304 45.013 9.702 1.000.00 H ATOM 2712 2HD2 LEU A 338 25.454 46.343 9.977 1.00 0.00 H ATOM2713 3HD2 LEU A 338 25.963 44.658 10.240 1.00 0.00 H ATOM 2714 N ASP A339 28.348 44.181 14.681 1.00 0.00 N ATOM 2715 CA ASP A 339 29.13444.181 15.900 1.00 0.00 C ATOM 2716 C ASP A 339 30.447 44.930 15.6791.00 0.00 C ATOM 2717 O ASP A 339 31.018 45.515 16.596 1.00 0.00 O ATOM2718 CB ASP A 339 29.473 42.726 16.294 1.00 0.00 C ATOM 2719 CG ASP A339 28.328 41.725 16.238 1.00 0.00 C ATOM 2720 OD1 ASP A 339 28.13840.958 17.206 1.00 0.00 O ATOM 2721 OD2 ASP A 339 27.684 41.582 15.1741.00 0.00 O1− ATOM 2722 H ASP A 339 28.073 43.244 14.423 1.00 0.00 HATOM 2723 HA ASP A 339 28.582 44.691 16.689 1.00 0.00 H ATOM 2724 1HBASP A 339 30.242 42.337 15.625 1.00 0.00 H ATOM 2725 2HB ASP A 33929.840 42.703 17.320 1.00 0.00 H ATOM 2726 N PHE A 340 30.971 44.82214.456 1.00 0.00 N ATOM 2727 CA PHE A 340 32.280 45.307 14.063 1.00 0.00C ATOM 2728 C PHE A 340 32.145 46.039 12.723 1.00 0.00 C ATOM 2729 O PHEA 340 33.005 45.912 11.846 1.00 0.00 O ATOM 2730 CB PHE A 340 33.25344.115 13.954 1.00 0.00 C ATOM 2731 CG PHE A 340 33.173 43.082 15.0661.00 0.00 C ATOM 2732 CD1 PHE A 340 33.279 43.462 16.418 1.00 0.00 CATOM 2733 CD2 PHE A 340 32.939 41.725 14.763 1.00 0.00 C ATOM 2734 CE1PHE A 340 33.072 42.525 17.445 1.00 0.00 C ATOM 2735 CE2 PHE A 34032.741 40.783 15.786 1.00 0.00 C ATOM 2736 CZ PHE A 340 32.786 41.18617.130 1.00 0.00 C ATOM 2737 H PHE A 340 30.446 44.373 13.719 1.00 0.00H ATOM 2738 HA PHE A 340 32.670 45.969 14.836 1.00 0.00 H ATOM 2739 1HBPHE A 340 33.064 43.575 13.026 1.00 0.00 H ATOM 2740 2HB PHE A 34034.280 44.482 13.957 1.00 0.00 H ATOM 2741 HD1 PHE A 340 33.522 44.48316.674 1.00 0.00 H ATOM 2742 HD2 PHE A 340 32.911 41.398 13.734 1.000.00 H ATOM 2743 HE1 PHE A 340 33.132 42.833 18.478 1.00 0.00 H ATOM2744 HE2 PHE A 340 32.553 39.748 15.538 1.00 0.00 H ATOM 2745 HZ PHE A340 32.602 40.473 17.920 1.00 0.00 H ATOM 2746 N CYS A 341 31.041 46.76112.536 1.00 0.00 N ATOM 2747 CA CYS A 341 30.733 47.507 11.320 1.00 0.00C ATOM 2748 C CYS A 341 31.140 48.962 11.550 1.00 0.00 C ATOM 2749 O CYSA 341 30.590 49.619 12.427 1.00 0.00 O ATOM 2750 CB CYS A 341 29.23047.375 11.034 1.00 0.00 C ATOM 2751 SG CYS A 341 28.784 48.121 9.4451.00 0.00 S ATOM 2752 H CYS A 341 30.346 46.820 13.266 1.00 0.00 H ATOM2753 HA CYS A 341 31.274 47.073 10.480 1.00 0.00 H ATOM 2754 1HB CYS A341 28.956 46.321 11.008 1.00 0.00 H ATOM 2755 2HB CYS A 341 28.66547.877 11.820 1.00 0.00 H ATOM 2756 HG CYS A 341 27.703 48.007 9.2761.00 0.00 H ATOM 2757 N LYS A 342 32.111 49.476 10.791 1.00 0.00 N ATOM2758 CA LYS A 342 32.703 50.777 11.085 1.00 0.00 C ATOM 2759 C LYS A 34231.913 51.913 10.437 1.00 0.00 C ATOM 2760 O LYS A 342 32.294 53.06910.617 1.00 0.00 O ATOM 2761 CB LYS A 342 34.160 50.843 10.583 1.00 0.00C ATOM 2762 CG LYS A 342 35.251 50.561 11.621 1.00 0.00 C ATOM 2763 CDLYS A 342 35.400 51.613 12.740 1.00 0.00 C ATOM 2764 CE LYS A 342 35.57453.081 12.285 1.00 0.00 C ATOM 2765 NZ LYS A 342 34.307 53.852 12.2361.00 0.00 N1+ ATOM 2766 H LYS A 342 32.453 48.962 9.992 1.00 0.00 H ATOM2767 HA LYS A 342 32.730 50.928 12.164 1.00 0.00 H ATOM 2768 1HB LYS A342 34.305 50.108 9.791 1.00 0.00 H ATOM 2769 2HB LYS A 342 34.36751.840 10.196 1.00 0.00 H ATOM 2770 1HG LYS A 342 35.045 49.614 12.1191.00 0.00 H ATOM 2771 2HG LYS A 342 36.220 50.506 11.125 1.00 0.00 HATOM 2772 1HD LYS A 342 34.512 51.599 13.372 1.00 0.00 H ATOM 2773 2HDLYS A 342 36.278 51.381 13.343 1.00 0.00 H ATOM 2774 1HE LYS A 34236.239 53.600 12.975 1.00 0.00 H ATOM 2775 2HE LYS A 342 36.003 53.10311.283 1.00 0.00 H ATOM 2776 1HZ LYS A 342 34.498 54.796 11.932 1.000.00 H ATOM 2777 2HZ LYS A 342 33.670 53.413 11.587 1.00 0.00 H ATOM2778 3HZ LYS A 342 33.889 53.873 13.155 1.00 0.00 H ATOM 2779 N TYR A343 30.891 51.620 9.636 1.00 0.00 N ATOM 2780 CA TYR A 343 30.311 52.5948.722 1.00 0.00 C ATOM 2781 C TYR A 343 28.823 52.302 8.544 1.00 0.00 CATOM 2782 O TYR A 343 28.446 51.144 8.356 1.00 0.00 O ATOM 2783 CB TYR A343 31.050 52.517 7.377 1.00 0.00 C ATOM 2784 CG TYR A 343 32.508 52.9147.469 1.00 0.00 C ATOM 2785 CD1 TYR A 343 32.853 54.264 7.636 1.00 0.00C ATOM 2786 CD2 TYR A 343 33.533 51.950 7.456 1.00 0.00 C ATOM 2787 CE1TYR A 343 34.177 54.636 7.918 1.00 0.00 C ATOM 2788 CE2 TYR A 343 34.86352.322 7.716 1.00 0.00 C ATOM 2789 CZ TYR A 343 35.181 53.661 8.009 1.000.00 C ATOM 2790 OH TYR A 343 36.444 54.011 8.390 1.00 0.00 O ATOM 2791H TYR A 343 30.490 50.693 9.648 1.00 0.00 H ATOM 2792 HA TYR A 34330.461 53.599 9.118 1.00 0.00 H ATOM 2793 1HB TYR A 343 31.013 51.4947.000 1.00 0.00 H ATOM 2794 2HB TYR A 343 30.574 53.185 6.660 1.00 0.00H ATOM 2795 HD1 TYR A 343 32.096 55.030 7.547 1.00 0.00 H ATOM 2796 HD2TYR A 343 33.299 50.916 7.245 1.00 0.00 H ATOM 2797 HE1 TYR A 343 34.42555.677 8.067 1.00 0.00 H ATOM 2798 HE2 TYR A 343 35.646 51.579 7.6931.00 0.00 H ATOM 2799 HH TYR A 343 37.004 53.231 8.400 1.00 0.00 H ATOM2800 N LEU A 344 27.995 53.343 8.606 1.00 0.00 N ATOM 2801 CA LEU A 34426.551 53.265 8.476 1.00 0.00 C ATOM 2802 C LEU A 344 26.098 54.4287.598 1.00 0.00 C ATOM 2803 O LEU A 344 26.349 55.582 7.942 1.00 0.00 OATOM 2804 CB LEU A 344 25.914 53.364 9.868 1.00 0.00 C ATOM 2805 CG LEUA 344 24.396 53.616 9.825 1.00 0.00 C ATOM 2806 CD1 LEU A 344 23.63152.494 9.113 1.00 0.00 C ATOM 2807 CD2 LEU A 344 23.877 53.746 11.2561.00 0.00 C ATOM 2808 H LEU A 344 28.362 54.273 8.753 1.00 0.00 H ATOM2809 HA LEU A 344 26.278 52.315 8.015 1.00 0.00 H ATOM 2810 1HB LEU A344 26.077 52.432 10.410 1.00 0.00 H ATOM 2811 2HB LEU A 344 26.36854.188 10.418 1.00 0.00 H ATOM 2812 HG LEU A 344 24.198 54.557 9.3121.00 0.00 H ATOM 2813 1HD1 LEU A 344 22.565 52.724 9.112 1.00 0.00 HATOM 2814 2HD1 LEU A 344 23.984 52.408 8.085 1.00 0.00 H ATOM 2815 3HD1LEU A 344 23.798 51.551 9.634 1.00 0.00 H ATOM 2816 1HD2 LEU A 34422.802 53.924 11.238 1.00 0.00 H ATOM 2817 2HD2 LEU A 344 24.083 52.82511.802 1.00 0.00 H ATOM 2818 3HD2 LEU A 344 24.376 54.580 11.749 1.000.00 H ATOM 2819 N VAL A 345 25.407 54.126 6.501 1.00 0.00 N ATOM 2820CA VAL A 345 24.861 55.116 5.587 1.00 0.00 C ATOM 2821 C VAL A 34523.342 54.963 5.544 1.00 0.00 C ATOM 2822 O VAL A 345 22.829 53.8475.632 1.00 0.00 O ATOM 2823 CB VAL A 345 25.437 54.907 4.179 1.00 0.00 CATOM 2824 CG1 VAL A 345 24.920 55.965 3.195 1.00 0.00 C ATOM 2825 CG2VAL A 345 26.965 54.936 4.157 1.00 0.00 C ATOM 2826 H VAL A 345 25.23453.159 6.263 1.00 0.00 H ATOM 2827 HA VAL A 345 25.122 56.115 5.935 1.000.00 H ATOM 2828 HB VAL A 345 25.180 53.909 3.825 1.00 0.00 H ATOM 28291HG1 VAL A 345 25.350 55.785 2.209 1.00 0.00 H ATOM 2830 2HG1 VAL A 34523.834 55.905 3.134 1.00 0.00 H ATOM 2831 3HG1 VAL A 345 25.210 56.9573.541 1.00 0.00 H ATOM 2832 1HG2 VAL A 345 27.316 54.784 3.136 1.00 0.00H ATOM 2833 2HG2 VAL A 345 27.316 55.902 4.521 1.00 0.00 H ATOM 28343HG2 VAL A 345 27.353 54.144 4.796 1.00 0.00 H ATOM 2835 N LEU A 34622.631 56.066 5.332 1.00 0.00 N ATOM 2836 CA LEU A 346 21.218 56.0775.004 1.00 0.00 C ATOM 2837 C LEU A 346 21.062 57.021 3.805 1.00 0.00 CATOM 2838 O LEU A 346 21.665 58.091 3.842 1.00 0.00 O ATOM 2839 CB LEU A346 20.399 56.565 6.212 1.00 0.00 C ATOM 2840 CG LEU A 346 20.653 55.8087.532 1.00 0.00 C ATOM 2841 CD1 LEU A 346 21.776 56.432 8.375 1.00 0.00C ATOM 2842 CD2 LEU A 346 19.377 55.815 8.385 1.00 0.00 C ATOM 2843 HLEU A 346 23.073 56.972 5.395 1.00 0.00 H ATOM 2844 HA LEU A 346 20.89255.065 4.762 1.00 0.00 H ATOM 2845 1HB LEU A 346 20.629 57.613 6.4081.00 0.00 H ATOM 2846 2HB LEU A 346 19.336 56.462 5.997 1.00 0.00 H ATOM2847 HG LEU A 346 20.939 54.779 7.312 1.00 0.00 H ATOM 2848 1HD1 LEU A346 21.908 55.856 9.290 1.00 0.00 H ATOM 2849 2HD1 LEU A 346 22.70556.426 7.805 1.00 0.00 H ATOM 2850 3HD1 LEU A 346 21.513 57.459 8.6281.00 0.00 H ATOM 2851 1HD2 LEU A 346 19.559 55.279 9.317 1.00 0.00 HATOM 2852 2HD2 LEU A 346 19.094 56.844 8.607 1.00 0.00 H ATOM 2853 3HD2LEU A 346 18.571 55.327 7.837 1.00 0.00 H ATOM 2854 N ASP A 347 20.30256.651 2.764 1.00 0.00 N ATOM 2855 CA ASP A 347 20.027 57.511 1.603 1.000.00 C ATOM 2856 C ASP A 347 18.540 57.443 1.239 1.00 0.00 C ATOM 2857 OASP A 347 17.883 56.435 1.512 1.00 0.00 O ATOM 2858 CB ASP A 347 20.92457.169 0.397 1.00 0.00 C ATOM 2859 CG ASP A 347 20.761 58.157 −0.7571.00 0.00 C ATOM 2860 OD1 ASP A 347 20.304 59.294 −0.522 1.00 0.00 OATOM 2861 OD2 ASP A 347 21.081 57.807 −1.914 1.00 0.00 O1− ATOM 2862 HASP A 347 19.880 55.733 2.748 1.00 0.00 H ATOM 2863 HA ASP A 347 20.37158.524 1.812 1.00 0.00 H ATOM 2864 1HB ASP A 347 21.970 57.185 0.7041.00 0.00 H ATOM 2865 2HB ASP A 347 20.670 56.176 0.025 1.00 0.00 H ATOM2866 N GLU A 348 18.029 58.539 0.665 1.00 0.00 N ATOM 2867 CA GLU A 34816.677 59.072 0.814 1.00 0.00 C ATOM 2868 C GLU A 348 16.060 58.5692.125 1.00 0.00 C ATOM 2869 O GLU A 348 15.032 57.891 2.151 1.00 0.00 OATOM 2870 CB GLU A 348 15.835 58.944 −0.478 1.00 0.00 C ATOM 2871 CG GLUA 348 16.692 59.452 −1.655 1.00 0.00 C ATOM 2872 CD GLU A 348 16.01259.946 −2.928 1.00 0.00 C ATOM 2873 OE1 GLU A 348 14.773 59.879 −3.0961.00 0.00 O ATOM 2874 OE2 GLU A 348 16.816 60.418 −3.766 1.00 0.00 O1−ATOM 2875 H GLU A 348 18.600 59.099 0.049 1.00 0.00 H ATOM 2876 HA GLU A348 16.679 60.138 0.586 1.00 0.00 H ATOM 2877 1HB GLU A 348 15.56257.901 −0.633 1.00 0.00 H ATOM 2878 2HB GLU A 348 14.930 59.546 −0.3831.00 0.00 H ATOM 2879 1HG GLU A 348 17.293 60.301 −1.328 1.00 0.00 HATOM 2880 2HG GLU A 348 17.349 58.653 −1.997 1.00 0.00 H ATOM 2881 N ALAA 349 16.772 58.870 3.219 1.00 0.00 N ATOM 2882 CA ALA A 349 16.46858.374 4.548 1.00 0.00 C ATOM 2883 C ALA A 349 15.187 59.003 5.076 1.000.00 C ATOM 2884 O ALA A 349 14.519 58.439 5.938 1.00 0.00 O ATOM 2885CB ALA A 349 17.637 58.696 5.479 1.00 0.00 C ATOM 2886 H ALA A 34917.576 59.478 3.147 1.00 0.00 H ATOM 2887 HA ALA A 349 16.363 57.2894.516 1.00 0.00 H ATOM 2888 1HB ALA A 349 17.416 58.327 6.481 1.00 0.00H ATOM 2889 2HB ALA A 349 18.542 58.217 5.106 1.00 0.00 H ATOM 2890 3HBALA A 349 17.786 59.775 5.515 1.00 0.00 H ATOM 2891 N ASP A 350 14.89360.189 4.559 1.00 0.00 N ATOM 2892 CA ASP A 350 13.606 60.847 4.619 1.000.00 C ATOM 2893 C ASP A 350 12.462 59.837 4.538 1.00 0.00 C ATOM 2894 OASP A 350 11.695 59.715 5.488 1.00 0.00 O ATOM 2895 CB ASP A 350 13.54961.908 3.520 1.00 0.00 C ATOM 2896 CG ASP A 350 14.101 61.424 2.192 1.000.00 C ATOM 2897 OD1 ASP A 350 13.371 60.708 1.478 1.00 0.00 O ATOM 2898OD2 ASP A 350 15.285 61.725 1.933 1.00 0.00 O1− ATOM 2899 H ASP A 35015.602 60.717 4.069 1.00 0.00 H ATOM 2900 HA ASP A 350 13.555 61.4675.514 1.00 0.00 H ATOM 2901 1HB ASP A 350 12.514 62.208 3.355 1.00 0.00H ATOM 2902 2HB ASP A 350 14.135 62.776 3.822 1.00 0.00 H ATOM 2903 NARG A 351 12.364 59.051 3.467 1.00 0.00 N ATOM 2904 CA ARG A 351 11.25358.118 3.312 1.00 0.00 C ATOM 2905 C ARG A 351 11.480 56.808 4.071 1.000.00 C ATOM 2906 O ARG A 351 10.882 55.783 3.748 1.00 0.00 O ATOM 2907CB ARG A 351 10.881 57.968 1.831 1.00 0.00 C ATOM 2908 CG ARG A 3519.653 57.104 1.499 1.00 0.00 C ATOM 2909 CD ARG A 351 8.834 57.700 0.3371.00 0.00 C ATOM 2910 NE ARG A 351 7.925 58.767 0.804 1.00 0.00 N ATOM2911 CZ ARG A 351 7.275 59.688 0.071 1.00 0.00 C ATOM 2912 NH1 ARG A 3516.411 60.496 0.663 1.00 0.00 N1+ ATOM 2913 NH2 ARG A 351 7.498 59.855−1.230 1.00 0.00 N ATOM 2914 H ARG A 351 13.066 59.094 2.742 1.00 0.00 HATOM 2915 HA ARG A 351 10.314 58.634 3.515 1.00 0.00 H ATOM 2916 1HB ARGA 351 10.668 58.949 1.407 1.00 0.00 H ATOM 2917 2HB ARG A 351 11.71157.512 1.291 1.00 0.00 H ATOM 2918 1HG ARG A 351 9.979 56.104 1.212 1.000.00 H ATOM 2919 2HG ARG A 351 9.008 57.038 2.375 1.00 0.00 H ATOM 29201HD ARG A 351 9.511 58.125 −0.405 1.00 0.00 H ATOM 2921 2HD ARG A 3518.235 56.916 −0.125 1.00 0.00 H ATOM 2922 HE ARG A 351 7.817 58.7531.808 1.00 0.00 H ATOM 2923 1HH1 ARG A 351 5.917 61.191 0.122 1.00 0.00H ATOM 2924 2HH1 ARG A 351 6.244 60.417 1.656 1.00 0.00 H ATOM 2925 1HH2ARG A 351 6.988 60.559 −1.744 1.00 0.00 H ATOM 2926 2HH2 ARG A 351 8.17859.278 −1.704 1.00 0.00 H ATOM 2927 N MET A 352 12.295 56.841 5.127 1.000.00 N ATOM 2928 CA MET A 352 12.257 55.874 6.212 1.00 0.00 C ATOM 2929C MET A 352 11.695 56.549 7.468 1.00 0.00 C ATOM 2930 O MET A 352 11.63855.932 8.529 1.00 0.00 O ATOM 2931 CB MET A 352 13.658 55.294 6.452 1.000.00 C ATOM 2932 CG MET A 352 14.188 54.633 5.177 1.00 0.00 C ATOM 2933SD MET A 352 15.628 53.552 5.395 1.00 0.00 S ATOM 2934 CE MET A 35216.958 54.776 5.396 1.00 0.00 C ATOM 2935 H MET A 352 12.991 57.5695.205 1.00 0.00 H ATOM 2936 HA MET A 352 11.666 55.010 5.909 1.00 0.00 HATOM 2937 1HB MET A 352 14.338 56.093 6.745 1.00 0.00 H ATOM 2938 2HBMET A 352 13.612 54.547 7.245 1.00 0.00 H ATOM 2939 1HG MET A 352 13.40754.016 4.735 1.00 0.00 H ATOM 2940 2HG MET A 352 14.489 55.403 4.4671.00 0.00 H ATOM 2941 1HE MET A 352 17.916 54.272 5.522 1.00 0.00 H ATOM2942 2HE MET A 352 16.954 55.318 4.451 1.00 0.00 H ATOM 2943 3HE MET A352 16.807 55.477 6.217 1.00 0.00 H ATOM 2944 N LEU A 353 11.277 57.8087.342 1.00 0.00 N ATOM 2945 CA LEU A 353 10.646 58.622 8.365 1.00 0.00 CATOM 2946 C LEU A 353 9.255 59.017 7.868 1.00 0.00 C ATOM 2947 O LEU A353 8.318 58.993 8.663 1.00 0.00 O ATOM 2948 CB LEU A 353 11.490 59.8578.713 1.00 0.00 C ATOM 2949 CG LEU A 353 12.935 59.523 9.121 1.00 0.00 CATOM 2950 CD1 LEU A 353 13.710 60.825 9.340 1.00 0.00 C ATOM 2951 CD2LEU A 353 13.002 58.684 10.404 1.00 0.00 C ATOM 2952 H LEU A 353 11.38758.291 6.462 1.00 0.00 H ATOM 2953 HA LEU A 353 10.614 58.067 9.303 1.000.00 H ATOM 2954 1HB LEU A 353 11.542 60.517 7.847 1.00 0.00 H ATOM 29552HB LEU A 353 11.032 60.388 9.547 1.00 0.00 H ATOM 2956 HG LEU A 35313.406 58.928 8.338 1.00 0.00 H ATOM 2957 1HD1 LEU A 353 14.735 60.5959.630 1.00 0.00 H ATOM 2958 2HD1 LEU A 353 13.716 61.405 8.417 1.00 0.00H ATOM 2959 3HD1 LEU A 353 13.232 61.405 10.129 1.00 0.00 H ATOM 29601HD2 LEU A 353 14.043 58.476 10.648 1.00 0.00 H ATOM 2961 2HD2 LEU A 35312.540 59.235 11.223 1.00 0.00 H ATOM 2962 3HD2 LEU A 353 12.470 57.74510.252 1.00 0.00 H ATOM 2963 N ASP A 354 9.083 59.257 6.556 1.00 0.00 NATOM 2964 CA ASP A 354 7.757 59.390 5.938 1.00 0.00 C ATOM 2965 C ASP A354 6.879 58.188 6.320 1.00 0.00 C ATOM 2966 O ASP A 354 5.656 58.2506.230 1.00 0.00 O ATOM 2967 CB ASP A 354 7.800 59.387 4.393 1.00 0.00 CATOM 2968 CG ASP A 354 8.392 60.599 3.687 1.00 0.00 C ATOM 2969 OD1 ASPA 354 9.587 60.892 3.863 1.00 0.00 O ATOM 2970 OD2 ASP A 354 7.70461.134 2.795 1.00 0.00 O1− ATOM 2971 H ASP A 354 9.885 59.353 5.950 1.000.00 H ATOM 2972 HA ASP A 354 7.264 60.283 6.323 1.00 0.00 H ATOM 29731HB ASP A 354 8.395 58.541 4.047 1.00 0.00 H ATOM 2974 2HB ASP A 3546.786 59.301 4.001 1.00 0.00 H ATOM 2975 N MET A 355 7.512 57.051 6.6281.00 0.00 N ATOM 2976 CA MET A 355 6.861 55.786 6.933 1.00 0.00 C ATOM2977 C MET A 355 7.316 55.281 8.308 1.00 0.00 C ATOM 2978 O MET A 3557.150 54.107 8.627 1.00 0.00 O ATOM 2979 CB MET A 355 7.191 54.774 5.8271.00 0.00 C ATOM 2980 CG MET A 355 6.792 55.283 4.435 1.00 0.00 C ATOM2981 SD MET A 355 7.130 54.142 3.065 1.00 0.00 S ATOM 2982 CE MET A 3555.912 52.842 3.398 1.00 0.00 C ATOM 2983 H MET A 355 8.521 57.028 6.6611.00 0.00 H ATOM 2984 HA MET A 355 5.779 55.916 6.900 1.00 0.00 H ATOM2985 1HB MET A 355 8.263 54.579 5.820 1.00 0.00 H ATOM 2986 2HB MET A355 6.654 53.844 6.013 1.00 0.00 H ATOM 2987 1HG MET A 355 5.720 55.4824.414 1.00 0.00 H ATOM 2988 2HG MET A 355 7.336 56.201 4.214 1.00 0.00 HATOM 2989 1HE MET A 355 5.994 52.064 2.640 1.00 0.00 H ATOM 2990 2HE META 355 6.100 52.411 4.382 1.00 0.00 H ATOM 2991 3HE MET A 355 4.90953.268 3.375 1.00 0.00 H ATOM 2992 N GLY A 356 7.888 56.179 9.113 1.000.00 N ATOM 2993 CA GLY A 356 8.304 55.964 10.491 1.00 0.00 C ATOM 2994C GLY A 356 8.948 54.600 10.765 1.00 0.00 C ATOM 2995 O GLY A 356 8.50253.867 11.649 1.00 0.00 O ATOM 2996 H GLY A 356 8.070 57.114 8.778 1.000.00 H ATOM 2997 1HA GLY A 356 9.038 56.719 10.771 1.00 0.00 H ATOM 29982HA GLY A 356 7.437 56.038 11.148 1.00 0.00 H ATOM 2999 N PHE A 35710.059 54.285 10.095 1.00 0.00 N ATOM 3000 CA PHE A 357 10.764 53.02610.303 1.00 0.00 C ATOM 3001 C PHE A 357 11.683 53.096 11.529 1.00 0.00C ATOM 3002 O PHE A 357 12.416 52.142 11.788 1.00 0.00 O ATOM 3003 CBPHE A 357 11.586 52.633 9.063 1.00 0.00 C ATOM 3004 CG PHE A 357 10.85152.353 7.762 1.00 0.00 C ATOM 3005 CD1 PHE A 357 9.461 52.125 7.717 1.000.00 C ATOM 3006 CD2 PHE A 357 11.578 52.296 6.556 1.00 0.00 C ATOM 3007CE1 PHE A 357 8.814 51.861 6.499 1.00 0.00 C ATOM 3008 CE2 PHE A 35710.933 52.047 5.331 1.00 0.00 C ATOM 3009 CZ PHE A 357 9.547 51.8305.301 1.00 0.00 C ATOM 3010 H PHE A 357 10.440 54.929 9.416 1.00 0.00 HATOM 3011 HA PHE A 357 10.042 52.217 10.408 1.00 0.00 H ATOM 3012 1HBPHE A 357 12.284 53.434 8.820 1.00 0.00 H ATOM 3013 2HB PHE A 357 12.14151.718 9.270 1.00 0.00 H ATOM 3014 HD1 PHE A 357 8.880 52.152 8.627 1.000.00 H ATOM 3015 HD2 PHE A 357 12.648 52.446 6.563 1.00 0.00 H ATOM 3016HE1 PHE A 357 7.749 51.681 6.480 1.00 0.00 H ATOM 3017 HE2 PHE A 35711.504 52.022 4.415 1.00 0.00 H ATOM 3018 HZ PHE A 357 9.043 51.6414.365 1.00 0.00 H ATOM 3019 N GLU A 358 11.679 54.215 12.259 1.00 0.00 NATOM 3020 CA GLU A 358 12.470 54.436 13.465 1.00 0.00 C ATOM 3021 C GLUA 358 12.538 53.195 14.376 1.00 0.00 C ATOM 3022 O GLU A 358 13.62752.814 14.806 1.00 0.00 O ATOM 3023 CB GLU A 358 11.978 55.693 14.2041.00 0.00 C ATOM 3024 CG GLU A 358 12.836 56.921 13.874 1.00 0.00 C ATOM3025 CD GLU A 358 14.110 56.912 14.701 1.00 0.00 C ATOM 3026 OE1 GLU A358 14.998 56.088 14.408 1.00 0.00 O ATOM 3027 OE2 GLU A 358 14.17057.667 15.693 1.00 0.00 O1− ATOM 3028 H GLU A 358 11.095 54.993 11.9871.00 0.00 H ATOM 3029 HA GLU A 358 13.451 54.825 13.191 1.00 0.00 H ATOM3030 1HB GLU A 358 10.949 55.907 13.914 1.00 0.00 H ATOM 3031 2HB GLU A358 12.024 55.524 15.280 1.00 0.00 H ATOM 3032 1HG GLU A 358 13.09856.908 12.816 1.00 0.00 H ATOM 3033 2HG GLU A 358 12.274 57.828 14.0971.00 0.00 H ATOM 3034 N PRO A 359 11.425 52.494 14.654 1.00 0.00 N ATOM3035 CA PRO A 359 11.476 51.384 15.592 1.00 0.00 C ATOM 3036 C PRO A 35912.271 50.196 15.033 1.00 0.00 C ATOM 3037 O PRO A 359 12.624 49.27915.771 1.00 0.00 O ATOM 3038 CB PRO A 359 10.018 51.013 15.880 1.00 0.00C ATOM 3039 CG PRO A 359 9.272 52.324 15.625 1.00 0.00 C ATOM 3040 CDPRO A 359 10.054 52.944 14.468 1.00 0.00 C ATOM 3041 HA PRO A 359 11.91851.720 16.530 1.00 0.00 H ATOM 3042 1HB PRO A 359 9.705 50.216 15.2061.00 0.00 H ATOM 3043 2HB PRO A 359 9.926 50.673 16.912 1.00 0.00 H ATOM3044 1HG PRO A 359 8.236 52.108 15.363 1.00 0.00 H ATOM 3045 2HG PRO A359 9.298 52.939 16.525 1.00 0.00 H ATOM 3046 1HD PRO A 359 10.02154.033 14.499 1.00 0.00 H ATOM 3047 2HD PRO A 359 9.685 52.597 13.5031.00 0.00 H ATOM 3048 N GLN A 360 12.545 50.203 13.727 1.00 0.00 N ATOM3049 CA GLN A 360 13.457 49.273 13.093 1.00 0.00 C ATOM 3050 C GLN A 36014.850 49.894 12.992 1.00 0.00 C ATOM 3051 O GLN A 360 15.835 49.18013.148 1.00 0.00 O ATOM 3052 CB GLN A 360 12.962 48.852 11.705 1.00 0.00C ATOM 3053 CG GLN A 360 11.522 48.326 11.743 1.00 0.00 C ATOM 3054 CDGLN A 360 10.537 49.380 11.259 1.00 0.00 C ATOM 3055 NE2 GLN A 360 9.89150.096 12.168 1.00 0.00 N ATOM 3056 OE1 GLN A 360 10.371 49.553 10.0581.00 0.00 O ATOM 3057 H GLN A 360 12.106 50.884 13.123 1.00 0.00 H ATOM3058 HA GLN A 360 13.477 48.341 13.658 1.00 0.00 H ATOM 3059 1HB GLN A360 12.992 49.710 11.033 1.00 0.00 H ATOM 3060 2HB GLN A 360 13.60248.062 11.314 1.00 0.00 H ATOM 3061 1HG GLN A 360 11.438 47.450 11.1001.00 0.00 H ATOM 3062 2HG GLN A 360 11.262 48.052 12.765 1.00 0.00 HATOM 3063 1HE2 GLN A 360 9.231 50.803 11.878 1.00 0.00 H ATOM 3064 2HE2GLN A 360 10.060 49.934 13.151 1.00 0.00 H ATOM 3065 N ILE A 361 14.94951.190 12.688 1.00 0.00 N ATOM 3066 CA ILE A 361 16.239 51.850 12.5361.00 0.00 C ATOM 3067 C ILE A 361 17.000 51.782 13.860 1.00 0.00 C ATOM3068 O ILE A 361 18.152 51.360 13.884 1.00 0.00 O ATOM 3069 CB ILE A 36116.115 53.295 12.012 1.00 0.00 C ATOM 3070 CG1 ILE A 361 15.418 53.34110.639 1.00 0.00 C ATOM 3071 CG2 ILE A 361 17.512 53.922 11.876 1.000.00 C ATOM 3072 CD1 ILE A 361 15.024 54.766 10.232 1.00 0.00 C ATOM3073 H ILE A 361 14.115 51.744 12.557 1.00 0.00 H ATOM 3074 HA ILE A 36116.776 51.410 11.695 1.00 0.00 H ATOM 3075 HB ILE A 361 15.538 53.89012.720 1.00 0.00 H ATOM 3076 1HG1 ILE A 361 16.090 52.948 9.876 1.000.00 H ATOM 3077 2HG1 ILE A 361 14.511 52.738 10.670 1.00 0.00 H ATOM3078 1HG2 ILE A 361 17.418 54.943 11.506 1.00 0.00 H ATOM 3079 2HG2 ILEA 361 18.002 53.933 12.850 1.00 0.00 H ATOM 3080 3HG2 ILE A 361 18.10853.336 11.177 1.00 0.00 H ATOM 3081 1HD1 ILE A 361 14.537 54.745 9.2571.00 0.00 H ATOM 3082 2HD1 ILE A 361 14.338 55.179 10.972 1.00 0.00 HATOM 3083 3HD1 ILE A 361 15.917 55.389 10.178 1.00 0.00 H ATOM 3084 NARG A 362 16.385 52.179 14.972 1.00 0.00 N ATOM 3085 CA ARG A 362 17.07252.146 16.256 1.00 0.00 C ATOM 3086 C ARG A 362 17.515 50.714 16.5571.00 0.00 C ATOM 3087 O ARG A 362 18.610 50.486 17.067 1.00 0.00 O ATOM3088 CB ARG A 362 16.167 52.673 17.375 1.00 0.00 C ATOM 3089 CG ARG A362 15.727 54.125 17.169 1.00 0.00 C ATOM 3090 CD ARG A 362 16.87155.136 17.304 1.00 0.00 C ATOM 3091 NE ARG A 362 16.352 56.475 17.0061.00 0.00 N ATOM 3092 CZ ARG A 362 16.677 57.622 17.608 1.00 0.00 C ATOM3093 NH1 ARG A 362 17.749 57.714 18.389 1.00 0.00 N1+ ATOM 3094 NH2 ARGA 362 15.898 58.678 17.436 1.00 0.00 N ATOM 3095 H ARG A 362 15.43152.508 14.932 1.00 0.00 H ATOM 3096 HA ARG A 362 17.923 52.826 16.2311.00 0.00 H ATOM 3097 1HB ARG A 362 15.266 52.062 17.432 1.00 0.00 HATOM 3098 2HB ARG A 362 16.699 52.624 18.325 1.00 0.00 H ATOM 3099 1HGARG A 362 15.307 54.239 16.169 1.00 0.00 H ATOM 3100 2HG ARG A 36214.972 54.385 17.911 1.00 0.00 H ATOM 3101 1HD ARG A 362 17.262 55.10918.321 1.00 0.00 H ATOM 3102 2HD ARG A 362 17.665 54.883 16.603 1.000.00 H ATOM 3103 HE ARG A 362 15.678 56.472 16.254 1.00 0.00 H ATOM 31041HH1 ARG A 362 17.975 58.592 18.834 1.00 0.00 H ATOM 3105 2HH1 ARG A 36218.337 56.907 18.537 1.00 0.00 H ATOM 3106 1HH2 ARG A 362 16.129 59.55417.884 1.00 0.00 H ATOM 3107 2HH2 ARG A 362 15.074 58.609 16.857 1.000.00 H ATOM 3108 N ARG A 363 16.676 49.750 16.177 1.00 0.00 N ATOM 3109CA ARG A 363 16.873 48.321 16.378 1.00 0.00 C ATOM 3110 C ARG A 36317.874 47.754 15.355 1.00 0.00 C ATOM 3111 O ARG A 363 18.016 46.54315.204 1.00 0.00 O ATOM 3112 CB ARG A 363 15.477 47.664 16.344 1.00 0.00C ATOM 3113 CG ARG A 363 15.376 46.138 16.489 1.00 0.00 C ATOM 3114 CDARG A 363 15.956 45.585 17.802 1.00 0.00 C ATOM 3115 NE ARG A 363 16.68944.328 17.587 1.00 0.00 N ATOM 3116 CZ ARG A 363 16.193 43.181 17.1231.00 0.00 C ATOM 3117 NH1 ARG A 363 14.880 43.061 16.922 1.00 0.00 N1+ATOM 3118 NH2 ARG A 363 17.033 42.187 16.865 1.00 0.00 N ATOM 3119 H ARGA 363 15.814 49.987 15.706 1.00 0.00 H ATOM 3120 HA ARG A 363 17.16448.136 17.412 1.00 0.00 H ATOM 3121 1HB ARG A 363 14.869 48.059 17.1581.00 0.00 H ATOM 3122 2HB ARG A 363 14.995 47.884 15.392 1.00 0.00 HATOM 3123 1HG ARG A 363 14.329 45.838 16.452 1.00 0.00 H ATOM 3124 2HGARG A 363 15.920 45.659 15.674 1.00 0.00 H ATOM 3125 1HD ARG A 36316.643 46.313 18.232 1.00 0.00 H ATOM 3126 2HD ARG A 363 15.145 45.39318.505 1.00 0.00 H ATOM 3127 HE ARG A 363 17.667 44.393 17.832 1.00 0.00H ATOM 3128 1HH1 ARG A 363 14.500 42.194 16.570 1.00 0.00 H ATOM 31292HH1 ARG A 363 14.266 43.838 17.121 1.00 0.00 H ATOM 3130 1HH2 ARG A 36316.683 41.308 16.513 1.00 0.00 H ATOM 3131 2HH2 ARG A 363 18.024 42.31017.021 1.00 0.00 H ATOM 3132 N ILE A 364 18.590 48.629 14.653 1.00 0.00N ATOM 3133 CA ILE A 364 19.730 48.312 13.817 1.00 0.00 C ATOM 3134 CILE A 364 20.906 49.146 14.315 1.00 0.00 C ATOM 3135 O ILE A 364 22.03148.660 14.389 1.00 0.00 O ATOM 3136 CB ILE A 364 19.398 48.646 12.3491.00 0.00 C ATOM 3137 CG1 ILE A 364 18.377 47.641 11.796 1.00 0.00 CATOM 3138 CG2 ILE A 364 20.656 48.692 11.471 1.00 0.00 C ATOM 3139 CD1ILE A 364 17.721 48.163 10.516 1.00 0.00 C ATOM 3140 H ILE A 364 18.35249.611 14.677 1.00 0.00 H ATOM 3141 HA ILE A 364 19.948 47.247 13.8881.00 0.00 H ATOM 3142 HB ILE A 364 19.045 49.675 12.281 1.00 0.00 H ATOM3143 1HG1 ILE A 364 18.879 46.701 11.569 1.00 0.00 H ATOM 3144 2HG1 ILEA 364 17.599 47.467 12.538 1.00 0.00 H ATOM 3145 1HG2 ILE A 364 20.37648.931 10.445 1.00 0.00 H ATOM 3146 2HG2 ILE A 364 21.336 49.456 11.8481.00 0.00 H ATOM 3147 3HG2 ILE A 364 21.152 47.721 11.495 1.00 0.00 HATOM 3148 1HD1 ILE A 364 17.003 47.429 10.149 1.00 0.00 H ATOM 3149 2HD1ILE A 364 17.205 49.100 10.728 1.00 0.00 H ATOM 3150 3HD1 ILE A 36418.485 48.334 9.758 1.00 0.00 H ATOM 3151 N VAL A 365 20.655 50.42814.560 1.00 0.00 N ATOM 3152 CA VAL A 365 21.681 51.448 14.570 1.00 0.00C ATOM 3153 C VAL A 365 22.255 51.656 15.973 1.00 0.00 C ATOM 3154 O VALA 365 23.406 52.085 16.087 1.00 0.00 O ATOM 3155 CB VAL A 365 21.09352.727 13.933 1.00 0.00 C ATOM 3156 CG1 VAL A 365 22.007 53.949 14.0661.00 0.00 C ATOM 3157 CG2 VAL A 365 20.812 52.481 12.441 1.00 0.00 CATOM 3158 H VAL A 365 19.711 50.731 14.751 1.00 0.00 H ATOM 3159 HA VALA 365 22.439 51.209 13.824 1.00 0.00 H ATOM 3160 HB VAL A 365 20.13252.954 14.393 1.00 0.00 H ATOM 3161 1HG1 VAL A 365 21.532 54.811 13.5971.00 0.00 H ATOM 3162 2HG1 VAL A 365 22.181 54.160 15.121 1.00 0.00 HATOM 3163 3HG1 VAL A 365 22.958 53.747 13.575 1.00 0.00 H ATOM 3164 1HG2VAL A 365 20.397 53.385 11.995 1.00 0.00 H ATOM 3165 2HG2 VAL A 36521.741 52.219 11.934 1.00 0.00 H ATOM 3166 3HG2 VAL A 365 20.098 51.66412.336 1.00 0.00 H ATOM 3167 N GLU A 366 21.475 51.407 17.030 1.00 0.00N ATOM 3168 CA GLU A 366 21.892 51.754 18.384 1.00 0.00 C ATOM 3169 CGLU A 366 21.170 50.949 19.472 1.00 0.00 C ATOM 3170 O GLU A 366 21.34851.222 20.658 1.00 0.00 O ATOM 3171 CB GLU A 366 21.800 53.281 18.6011.00 0.00 C ATOM 3172 CG GLU A 366 20.691 54.017 17.817 1.00 0.00 C ATOM3173 CD GLU A 366 20.937 55.516 17.727 1.00 0.00 C ATOM 3174 OE1 GLU A366 19.979 56.257 18.027 1.00 0.00 O ATOM 3175 OE2 GLU A 366 22.06655.893 17.325 1.00 0.00 O1− ATOM 3176 H GLU A 366 20.575 50.968 16.9011.00 0.00 H ATOM 3177 HA GLU A 366 22.979 51.705 18.454 1.00 0.00 H ATOM3178 1HB GLU A 366 21.611 53.489 19.654 1.00 0.00 H ATOM 3179 2HB GLU A366 22.738 53.749 18.302 1.00 0.00 H ATOM 3180 1HG GLU A 366 20.64153.624 16.801 1.00 0.00 H ATOM 3181 2HG GLU A 366 19.732 53.864 18.3131.00 0.00 H ATOM 3182 N GLN A 367 20.351 49.966 19.100 1.00 0.00 N ATOM3183 CA GLN A 367 19.615 49.130 20.038 1.00 0.00 C ATOM 3184 C GLN A 36719.646 47.681 19.547 1.00 0.00 C ATOM 3185 O GLN A 367 18.634 46.98519.551 1.00 0.00 O ATOM 3186 CB GLN A 367 18.181 49.651 20.222 1.00 0.00C ATOM 3187 CG GLN A 367 18.148 51.124 20.655 1.00 0.00 C ATOM 3188 CDGLN A 367 16.731 51.618 20.909 1.00 0.00 C ATOM 3189 NE2 GLN A 36716.571 52.919 21.116 1.00 0.00 N ATOM 3190 OE1 GLN A 367 15.777 50.85020.905 1.00 0.00 O ATOM 3191 H GLN A 367 20.215 49.766 18.120 1.00 0.00H ATOM 3192 HA GLN A 367 20.034 49.248 21.038 1.00 0.00 H ATOM 3193 1HBGLN A 367 17.639 49.564 19.281 1.00 0.00 H ATOM 3194 2HB GLN A 36717.675 49.063 20.988 1.00 0.00 H ATOM 3195 1HG GLN A 367 18.718 51.24521.576 1.00 0.00 H ATOM 3196 2HG GLN A 367 18.587 51.743 19.873 1.000.00 H ATOM 3197 1HE2 GLN A 367 15.649 53.292 21.289 1.00 0.00 H ATOM3198 2HE2 GLN A 367 17.371 53.535 21.101 1.00 0.00 H ATOM 3199 N ASP A368 20.839 47.234 19.155 1.00 0.00 N ATOM 3200 CA ASP A 368 21.19745.852 18.852 1.00 0.00 C ATOM 3201 C ASP A 368 22.730 45.840 18.7881.00 0.00 C ATOM 3202 O ASP A 368 23.364 46.769 19.292 1.00 0.00 O ATOM3203 CB ASP A 368 20.551 45.362 17.545 1.00 0.00 C ATOM 3204 CG ASP A368 20.405 43.845 17.508 1.00 0.00 C ATOM 3205 OD1 ASP A 368 21.43243.157 17.336 1.00 0.00 O ATOM 3206 OD2 ASP A 368 19.252 43.372 17.6201.00 0.00 O1− ATOM 3207 H ASP A 368 21.608 47.879 19.042 1.00 0.00 HATOM 3208 HA ASP A 368 20.787 45.194 19.618 1.00 0.00 H ATOM 3209 1HBASP A 368 19.558 45.799 17.443 1.00 0.00 H ATOM 3210 2HB ASP A 36821.169 45.662 16.699 1.00 0.00 H ATOM 3211 N THR A 369 23.357 44.84618.166 1.00 0.00 N ATOM 3212 CA THR A 369 24.806 44.766 18.132 1.00 0.00C ATOM 3213 C THR A 369 25.354 45.662 17.007 1.00 0.00 C ATOM 3214 O THRA 369 25.684 45.192 15.916 1.00 0.00 O ATOM 3215 CB THR A 369 25.26043.288 18.114 1.00 0.00 C ATOM 3216 CG2 THR A 369 24.861 42.486 16.8681.00 0.00 C ATOM 3217 OG1 THR A 369 26.659 43.180 18.325 1.00 0.00 OATOM 3218 H THR A 369 22.825 44.124 17.702 1.00 0.00 H ATOM 3219 HA THRA 369 25.203 44.937 19.132 1.00 0.00 H ATOM 3220 HB THR A 369 24.91542.790 19.020 1.00 0.00 H ATOM 3221 1HG2 THR A 369 25.230 41.464 16.9601.00 0.00 H ATOM 3222 2HG2 THR A 369 23.775 42.473 16.776 1.00 0.00 HATOM 3223 3HG2 THR A 369 25.295 42.950 15.982 1.00 0.00 H ATOM 3224 HG1THR A 369 26.916 42.255 18.309 1.00 0.00 H ATOM 3225 N MET A 370 25.50946.955 17.307 1.00 0.00 N ATOM 3226 CA MET A 370 26.251 47.921 16.5121.00 0.00 C ATOM 3227 C MET A 370 26.904 48.917 17.478 1.00 0.00 C ATOM3228 O MET A 370 26.235 49.410 18.383 1.00 0.00 O ATOM 3229 CB MET A 37025.340 48.677 15.531 1.00 0.00 C ATOM 3230 CG MET A 370 26.209 49.49714.560 1.00 0.00 C ATOM 3231 SD MET A 370 25.369 50.740 13.550 1.00 0.00S ATOM 3232 CE MET A 370 24.560 49.685 12.333 1.00 0.00 C ATOM 3233 HMET A 370 25.092 47.332 18.146 1.00 0.00 H ATOM 3234 HA MET A 370 27.00947.402 15.924 1.00 0.00 H ATOM 3235 1HB MET A 370 24.738 47.964 14.9691.00 0.00 H ATOM 3236 2HB MET A 370 24.683 49.347 16.087 1.00 0.00 HATOM 3237 1HG MET A 370 26.967 50.042 15.123 1.00 0.00 H ATOM 3238 2HGMET A 370 26.696 48.826 13.853 1.00 0.00 H ATOM 3239 1HE MET A 37023.997 50.303 11.633 1.00 0.00 H ATOM 3240 2HE MET A 370 25.312 49.11411.790 1.00 0.00 H ATOM 3241 3HE MET A 370 23.881 49.000 12.840 1.000.00 H ATOM 3242 N PRO A 371 28.191 49.248 17.309 1.00 0.00 N ATOM 3243CA PRO A 371 28.809 50.328 18.063 1.00 0.00 C ATOM 3244 C PRO A 37128.146 51.693 17.783 1.00 0.00 C ATOM 3245 O PRO A 371 27.597 51.89616.702 1.00 0.00 O ATOM 3246 CB PRO A 371 30.267 50.336 17.595 1.00 0.00C ATOM 3247 CG PRO A 371 30.520 48.905 17.120 1.00 0.00 C ATOM 3248 CDPRO A 371 29.169 48.511 16.530 1.00 0.00 C ATOM 3249 HA PRO A 371 28.71750.126 19.130 1.00 0.00 H ATOM 3250 1HB PRO A 371 30.387 51.060 16.7901.00 0.00 H ATOM 3251 2HB PRO A 371 30.915 50.609 18.429 1.00 0.00 HATOM 3252 1HG PRO A 371 31.321 48.904 16.381 1.00 0.00 H ATOM 3253 2HGPRO A 371 30.808 48.286 17.969 1.00 0.00 H ATOM 3254 1HD PRO A 37128.983 47.442 16.631 1.00 0.00 H ATOM 3255 2HD PRO A 371 29.089 48.79615.481 1.00 0.00 H ATOM 3256 N PRO A 372 28.239 52.662 18.704 1.00 0.00N ATOM 3257 CA PRO A 372 27.552 53.941 18.564 1.00 0.00 C ATOM 3258 CPRO A 372 28.309 54.890 17.620 1.00 0.00 C ATOM 3259 O PRO A 372 29.37354.544 17.105 1.00 0.00 O ATOM 3260 CB PRO A 372 27.479 54.503 19.9891.00 0.00 C ATOM 3261 CG PRO A 372 28.706 53.897 20.669 1.00 0.00 C ATOM3262 CD PRO A 372 28.770 52.505 20.045 1.00 0.00 C ATOM 3263 HA PRO A372 26.549 53.774 18.172 1.00 0.00 H ATOM 3264 1HB PRO A 372 27.51755.591 19.953 1.00 0.00 H ATOM 3265 2HB PRO A 372 26.546 54.187 20.4571.00 0.00 H ATOM 3266 1HG PRO A 372 29.583 54.504 20.444 1.00 0.00 HATOM 3267 2HG PRO A 372 28.550 53.872 21.747 1.00 0.00 H ATOM 3268 1HDPRO A 372 28.160 51.791 20.597 1.00 0.00 H ATOM 3269 2HD PRO A 37229.796 52.139 19.989 1.00 0.00 H ATOM 3270 N LYS A 373 27.735 56.07717.399 1.00 0.00 N ATOM 3271 CA LYS A 373 28.261 57.142 16.544 1.00 0.00C ATOM 3272 C LYS A 373 29.768 57.381 16.720 1.00 0.00 C ATOM 3273 O LYSA 373 30.329 57.154 17.795 1.00 0.00 O ATOM 3274 CB LYS A 373 27.42658.424 16.694 1.00 0.00 C ATOM 3275 CG LYS A 373 26.900 58.762 18.1021.00 0.00 C ATOM 3276 CD LYS A 373 26.113 60.074 18.000 1.00 0.00 C ATOM3277 CE LYS A 373 25.362 60.466 19.281 1.00 0.00 C ATOM 3278 NZ LYS A373 24.826 61.842 19.190 1.00 0.00 N1+ ATOM 3279 H LYS A 373 26.85656.303 17.842 1.00 0.00 H ATOM 3280 HA LYS A 373 27.961 56.962 15.5121.00 0.00 H ATOM 3281 1HB LYS A 373 28.023 59.285 16.392 1.00 0.00 HATOM 3282 2HB LYS A 373 26.541 58.358 16.061 1.00 0.00 H ATOM 3283 1HGLYS A 373 26.253 57.958 18.451 1.00 0.00 H ATOM 3284 2HG LYS A 37327.740 58.876 18.787 1.00 0.00 H ATOM 3285 1HD LYS A 373 26.796 60.89217.771 1.00 0.00 H ATOM 3286 2HD LYS A 373 25.368 59.991 17.209 1.000.00 H ATOM 3287 1HE LYS A 373 24.530 59.780 19.439 1.00 0.00 H ATOM3288 2HE LYS A 373 26.041 60.414 20.132 1.00 0.00 H ATOM 3289 1HZ LYS A373 24.338 62.071 20.044 1.00 0.00 H ATOM 3290 2HZ LYS A 373 25.58762.492 19.052 1.00 0.00 H ATOM 3291 3HZ LYS A 373 24.186 61.903 18.4111.00 0.00 H ATOM 3292 N GLY A 374 30.440 57.770 15.637 1.00 0.00 N ATOM3293 CA GLY A 374 31.887 57.783 15.532 1.00 0.00 C ATOM 3294 C GLY A 37432.440 56.360 15.356 1.00 0.00 C ATOM 3295 O GLY A 374 33.177 56.05914.406 1.00 0.00 O ATOM 3296 H GLY A 374 29.940 58.082 14.817 1.00 0.00H ATOM 3297 1HA GLY A 374 32.184 58.382 14.670 1.00 0.00 H ATOM 3298 2HAGLY A 374 32.314 58.215 16.437 1.00 0.00 H ATOM 3299 N VAL A 375 32.12555.466 16.298 1.00 0.00 N ATOM 3300 CA VAL A 375 32.606 54.098 16.2771.00 0.00 C ATOM 3301 C VAL A 375 32.000 53.391 15.061 1.00 0.00 C ATOM3302 O VAL A 375 32.741 52.905 14.203 1.00 0.00 O ATOM 3303 CB VAL A 37532.357 53.371 17.612 1.00 0.00 C ATOM 3304 CG1 VAL A 375 33.223 52.10417.669 1.00 0.00 C ATOM 3305 CG2 VAL A 375 32.705 54.254 18.819 1.000.00 C ATOM 3306 H VAL A 375 31.527 55.732 17.067 1.00 0.00 H ATOM 3307HA VAL A 375 33.695 54.095 16.327 1.00 0.00 H ATOM 3308 HB VAL A 37531.304 53.099 17.688 1.00 0.00 H ATOM 3309 1HG1 VAL A 375 33.050 51.58718.612 1.00 0.00 H ATOM 3310 2HG1 VAL A 375 32.961 51.447 16.840 1.000.00 H ATOM 3311 3HG1 VAL A 375 34.275 52.380 17.594 1.00 0.00 H ATOM3312 1HG2 VAL A 375 32.515 53.702 19.740 1.00 0.00 H ATOM 3313 2HG2 VALA 375 33.758 54.533 18.774 1.00 0.00 H ATOM 3314 3HG2 VAL A 375 32.09055.153 18.801 1.00 0.00 H ATOM 3315 N ARG A 376 30.675 53.404 14.9311.00 0.00 N ATOM 3316 CA ARG A 376 30.075 53.408 13.608 1.00 0.00 C ATOM3317 C ARG A 376 30.325 54.833 13.103 1.00 0.00 C ATOM 3318 O ARG A 37629.983 55.779 13.798 1.00 0.00 O ATOM 3319 CB ARG A 376 28.569 53.05013.662 1.00 0.00 C ATOM 3320 CG ARG A 376 27.702 54.251 14.065 1.00 0.00C ATOM 3321 CD ARG A 376 26.233 54.021 14.412 1.00 0.00 C ATOM 3322 NEARG A 376 25.603 55.330 14.679 1.00 0.00 N ATOM 3323 CZ ARG A 376 24.65455.587 15.590 1.00 0.00 C ATOM 3324 NH1 ARG A 376 24.169 54.624 16.3591.00 0.00 N1+ ATOM 3325 NH2 ARG A 376 24.172 56.812 15.756 1.00 0.00 NATOM 3326 H ARG A 376 30.087 53.410 15.752 1.00 0.00 H ATOM 3327 HA ARGA 376 30.544 52.639 12.993 1.00 0.00 H ATOM 3328 1HB ARG A 376 28.24052.710 12.680 1.00 0.00 H ATOM 3329 2HB ARG A 376 28.410 52.257 14.3921.00 0.00 H ATOM 3330 1HG ARG A 376 28.122 54.721 14.955 1.00 0.00 HATOM 3331 2HG ARG A 376 27.679 54.974 13.250 1.00 0.00 H ATOM 3332 1HDARG A 376 25.734 53.532 13.576 1.00 0.00 H ATOM 3333 2HD ARG A 37626.163 53.388 15.297 1.00 0.00 H ATOM 3334 HE ARG A 376 25.954 56.07414.092 1.00 0.00 H ATOM 3335 1HH1 ARG A 376 23.454 54.834 17.041 1.000.00 H ATOM 3336 2HH1 ARG A 376 24.514 53.679 16.264 1.00 0.00 H ATOM3337 1HH2 ARG A 376 23.457 56.985 16.448 1.00 0.00 H ATOM 3338 2HH2 ARGA 376 24.521 57.573 15.190 1.00 0.00 H ATOM 3339 N HIS A 377 30.91955.028 11.931 1.00 0.00 N ATOM 3340 CA HIS A 377 30.875 56.360 11.3481.00 0.00 C ATOM 3341 C HIS A 377 29.508 56.462 10.672 1.00 0.00 C ATOM3342 O HIS A 377 29.178 55.612 9.839 1.00 0.00 O ATOM 3343 CB HIS A 37732.040 56.568 10.379 1.00 0.00 C ATOM 3344 CG HIS A 377 31.862 57.7319.436 1.00 0.00 C ATOM 3345 CD2 HIS A 377 32.231 57.902 8.127 1.00 0.00C ATOM 3346 ND1 HIS A 377 31.220 58.913 9.787 1.00 0.00 N ATOM 3347 CE1HIS A 377 31.127 59.676 8.684 1.00 0.00 C ATOM 3348 NE2 HIS A 377 31.73359.097 7.652 1.00 0.00 N ATOM 3349 H HIS A 377 31.386 54.262 11.468 1.000.00 H ATOM 3350 HA HIS A 377 31.033 57.104 12.129 1.00 0.00 H ATOM 33511HB HIS A 377 32.954 56.751 10.944 1.00 0.00 H ATOM 3352 2HB HIS A 37732.165 55.676 9.765 1.00 0.00 H ATOM 3353 HD2 HIS A 377 32.827 57.1507.631 1.00 0.00 H ATOM 3354 HD1 HIS A 377 30.920 59.061 10.740 1.00 0.00H ATOM 3355 HE1 HIS A 377 30.608 60.622 8.724 1.00 0.00 H ATOM 3356 NTHR A 378 28.722 57.458 11.057 1.00 0.00 N ATOM 3357 CA THR A 378 27.33457.609 10.672 1.00 0.00 C ATOM 3358 C THR A 378 27.212 58.680 9.586 1.000.00 C ATOM 3359 O THR A 378 27.745 59.784 9.720 1.00 0.00 O ATOM 3360CB THR A 378 26.491 57.982 11.904 1.00 0.00 C ATOM 3361 CG2 THR A 37825.017 57.653 11.655 1.00 0.00 C ATOM 3362 OG1 THR A 378 26.930 57.31213.072 1.00 0.00 O ATOM 3363 H THR A 378 29.083 58.182 11.661 1.00 0.00H ATOM 3364 HA THR A 378 26.948 56.652 10.320 1.00 0.00 H ATOM 3365 HBTHR A 378 26.618 59.042 12.124 1.00 0.00 H ATOM 3366 1HG2 THR A 37824.430 57.921 12.534 1.00 0.00 H ATOM 3367 2HG2 THR A 378 24.658 58.21710.794 1.00 0.00 H ATOM 3368 3HG2 THR A 378 24.910 56.586 11.459 1.000.00 H ATOM 3369 HG1 THR A 378 26.380 57.571 13.815 1.00 0.00 H ATOM3370 N MET A 379 26.496 58.357 8.509 1.00 0.00 N ATOM 3371 CA MET A 37926.322 59.222 7.359 1.00 0.00 C ATOM 3372 C MET A 379 24.839 59.2356.998 1.00 0.00 C ATOM 3373 O MET A 379 24.299 58.228 6.542 1.00 0.00 OATOM 3374 CB MET A 379 27.147 58.655 6.201 1.00 0.00 C ATOM 3375 CG META 379 28.654 58.689 6.464 1.00 0.00 C ATOM 3376 SD MET A 379 29.60057.565 5.406 1.00 0.00 S ATOM 3377 CE MET A 379 29.529 56.067 6.417 1.000.00 C ATOM 3378 H MET A 379 26.034 57.461 8.461 1.00 0.00 H ATOM 3379HA MET A 379 26.650 60.231 7.610 1.00 0.00 H ATOM 3380 1HB MET A 37926.865 57.617 6.028 1.00 0.00 H ATOM 3381 2HB MET A 379 26.956 59.2385.299 1.00 0.00 H ATOM 3382 1HG MET A 379 29.032 59.697 6.287 1.00 0.00H ATOM 3383 2HG MET A 379 28.850 58.404 7.498 1.00 0.00 H ATOM 3384 1HEMET A 379 30.066 55.263 5.914 1.00 0.00 H ATOM 3385 2HE MET A 379 29.98956.260 7.386 1.00 0.00 H ATOM 3386 3HE MET A 379 28.489 55.774 6.5611.00 0.00 H ATOM 3387 N MET A 380 24.180 60.373 7.182 1.00 0.00 N ATOM3388 CA MET A 380 22.786 60.549 6.826 1.00 0.00 C ATOM 3389 C MET A 38022.740 61.327 5.517 1.00 0.00 C ATOM 3390 O MET A 380 23.243 62.4475.452 1.00 0.00 O ATOM 3391 CB MET A 380 22.072 61.341 7.926 1.00 0.00 CATOM 3392 CG MET A 380 21.909 60.537 9.217 1.00 0.00 C ATOM 3393 SD META 380 21.330 61.515 10.631 1.00 0.00 S ATOM 3394 CE MET A 380 19.60561.799 10.162 1.00 0.00 C ATOM 3395 H MET A 380 24.651 61.168 7.589 1.000.00 H ATOM 3396 HA MET A 380 22.318 59.573 6.692 1.00 0.00 H ATOM 33971HB MET A 380 22.646 62.238 8.160 1.00 0.00 H ATOM 3398 2HB MET A 38021.078 61.627 7.582 1.00 0.00 H ATOM 3399 1HG MET A 380 21.183 59.7409.060 1.00 0.00 H ATOM 3400 2HG MET A 380 22.869 60.104 9.499 1.00 0.00H ATOM 3401 1HE MET A 380 19.110 62.389 10.934 1.00 0.00 H ATOM 3402 2HEMET A 380 19.569 62.338 9.215 1.00 0.00 H ATOM 3403 3HE MET A 380 19.09460.842 10.055 1.00 0.00 H ATOM 3404 N PHE A 381 22.097 60.758 4.502 1.000.00 N ATOM 3405 CA PHE A 381 21.719 61.462 3.296 1.00 0.00 C ATOM 3406C PHE A 381 20.194 61.421 3.226 1.00 0.00 C ATOM 3407 O PHE A 381 19.57260.373 3.417 1.00 0.00 O ATOM 3408 CB PHE A 381 22.337 60.808 2.052 1.000.00 C ATOM 3409 CG PHE A 381 23.849 60.866 1.944 1.00 0.00 C ATOM 3410CD1 PHE A 381 24.477 61.822 1.123 1.00 0.00 C ATOM 3411 CD2 PHE A 38124.649 59.949 2.650 1.00 0.00 C ATOM 3412 CE1 PHE A 381 25.877 61.8530.994 1.00 0.00 C ATOM 3413 CE2 PHE A 381 26.050 59.985 2.536 1.00 0.00C ATOM 3414 CZ PHE A 381 26.667 60.936 1.706 1.00 0.00 C ATOM 3415 H PHEA 381 21.846 59.780 4.547 1.00 0.00 H ATOM 3416 HA PHE A 381 22.09062.485 3.341 1.00 0.00 H ATOM 3417 1HB PHE A 381 22.075 59.751 2.0281.00 0.00 H ATOM 3418 2HB PHE A 381 21.954 61.297 1.156 1.00 0.00 H ATOM3419 HD1 PHE A 381 23.883 62.543 0.582 1.00 0.00 H ATOM 3420 HD2 PHE A381 24.188 59.209 3.287 1.00 0.00 H ATOM 3421 HE1 PHE A 381 26.34462.582 0.348 1.00 0.00 H ATOM 3422 HE2 PHE A 381 26.654 59.280 3.0881.00 0.00 H ATOM 3423 HZ PHE A 381 27.743 60.964 1.614 1.00 0.00 H ATOM3424 N SER A 382 19.591 62.561 2.929 1.00 0.00 N ATOM 3425 CA SER A 38218.168 62.687 2.705 1.00 0.00 C ATOM 3426 C SER A 382 18.019 63.6601.544 1.00 0.00 C ATOM 3427 O SER A 382 18.862 64.537 1.340 1.00 0.00 OATOM 3428 CB SER A 382 17.462 63.176 3.977 1.00 0.00 C ATOM 3429 OG SERA 382 18.131 64.276 4.570 1.00 0.00 O ATOM 3430 H SER A 382 20.13163.411 2.847 1.00 0.00 H ATOM 3431 HA SER A 382 17.745 61.705 2.497 1.000.00 H ATOM 3432 1HB SER A 382 16.447 63.489 3.731 1.00 0.00 H ATOM 34332HB SER A 382 17.425 62.367 4.707 1.00 0.00 H ATOM 3434 HG SER A 38217.659 64.550 5.359 1.00 0.00 H ATOM 3435 N ALA A 383 16.977 63.4970.746 1.00 0.00 N ATOM 3436 CA ALA A 383 16.718 64.414 −0.341 1.00 0.00C ATOM 3437 C ALA A 383 16.056 65.694 0.189 1.00 0.00 C ATOM 3438 O ALAA 383 15.983 66.691 −0.530 1.00 0.00 O ATOM 3439 CB ALA A 383 15.94763.664 −1.423 1.00 0.00 C ATOM 3440 H ALA A 383 16.346 62.722 0.891 1.000.00 H ATOM 3441 HA ALA A 383 17.633 64.567 −0.914 1.00 0.00 H ATOM 34421HB ALA A 383 15.740 64.337 −2.255 1.00 0.00 H ATOM 3443 2HB ALA A 38316.542 62.822 −1.777 1.00 0.00 H ATOM 3444 3HB ALA A 383 15.007 63.296−1.011 1.00 0.00 H ATOM 3445 N THR A 384 15.660 65.667 1.462 1.00 0.00 NATOM 3446 CA THR A 384 14.938 66.706 2.179 1.00 0.00 C ATOM 3447 C THR A384 15.766 67.106 3.415 1.00 0.00 C ATOM 3448 O THR A 384 16.785 66.4693.709 1.00 0.00 O ATOM 3449 CB THR A 384 13.602 66.087 2.623 1.00 0.00 CATOM 3450 CG2 THR A 384 12.809 65.492 1.465 1.00 0.00 C ATOM 3451 OG1THR A 384 13.833 65.027 3.529 1.00 0.00 O ATOM 3452 H THR A 384 15.85764.859 2.035 1.00 0.00 H ATOM 3453 HA THR A 384 14.828 67.581 1.538 1.000.00 H ATOM 3454 HB THR A 384 12.973 66.858 3.066 1.00 0.00 H ATOM 34551HG2 THR A 384 11.876 65.070 1.842 1.00 0.00 H ATOM 3456 2HG2 THR A 38412.586 66.272 0.737 1.00 0.00 H ATOM 3457 3HG2 THR A 384 13.395 64.7060.988 1.00 0.00 H ATOM 3458 HG1 THR A 384 12.994 64.647 3.799 1.00 0.00H ATOM 3459 N PHE A 385 15.334 68.102 4.190 1.00 0.00 N ATOM 3460 CA PHEA 385 15.855 68.358 5.524 1.00 0.00 C ATOM 3461 C PHE A 385 14.72668.811 6.462 1.00 0.00 C ATOM 3462 O PHE A 385 14.681 69.972 6.872 1.000.00 O ATOM 3463 CB PHE A 385 16.986 69.393 5.441 1.00 0.00 C ATOM 3464CG PHE A 385 17.707 69.645 6.753 1.00 0.00 C ATOM 3465 CD1 PHE A 38518.547 68.661 7.306 1.00 0.00 C ATOM 3466 CD2 PHE A 385 17.544 70.8647.440 1.00 0.00 C ATOM 3467 CE1 PHE A 385 19.213 68.889 8.523 1.00 0.00C ATOM 3468 CE2 PHE A 385 18.218 71.103 8.650 1.00 0.00 C ATOM 3469 CZPHE A 385 19.055 70.114 9.192 1.00 0.00 C ATOM 3470 H PHE A 385 14.61168.723 3.857 1.00 0.00 H ATOM 3471 HA PHE A 385 16.362 67.467 5.895 1.000.00 H ATOM 3472 1HB PHE A 385 17.737 69.054 4.727 1.00 0.00 H ATOM 34732HB PHE A 385 16.580 70.350 5.114 1.00 0.00 H ATOM 3474 HD1 PHE A 38518.686 67.720 6.794 1.00 0.00 H ATOM 3475 HD2 PHE A 385 16.895 71.6287.039 1.00 0.00 H ATOM 3476 HE1 PHE A 385 19.846 68.123 8.944 1.00 0.00H ATOM 3477 HE2 PHE A 385 18.091 72.046 9.161 1.00 0.00 H ATOM 3478 HZPHE A 385 19.577 70.293 10.121 1.00 0.00 H ATOM 3479 N PRO A 386 13.85667.886 6.888 1.00 0.00 N ATOM 3480 CA PRO A 386 12.648 68.274 7.589 1.000.00 C ATOM 3481 C PRO A 386 12.948 68.330 9.086 1.00 0.00 C ATOM 3482 OPRO A 386 14.035 67.959 9.544 1.00 0.00 O ATOM 3483 CB PRO A 386 11.61367.189 7.266 1.00 0.00 C ATOM 3484 CG PRO A 386 12.473 65.962 6.971 1.000.00 C ATOM 3485 CD PRO A 386 13.642 66.610 6.236 1.00 0.00 C ATOM 3486HA PRO A 386 12.326 69.256 7.243 1.00 0.00 H ATOM 3487 1HB PRO A 38610.960 67.042 8.126 1.00 0.00 H ATOM 3488 2HB PRO A 386 11.018 67.4986.407 1.00 0.00 H ATOM 3489 1HG PRO A 386 12.756 65.482 7.907 1.00 0.00H ATOM 3490 2HG PRO A 386 11.907 65.260 6.360 1.00 0.00 H ATOM 3491 1HDPRO A 386 13.408 66.774 5.184 1.00 0.00 H ATOM 3492 2HD PRO A 386 14.54566.004 6.316 1.00 0.00 H ATOM 3493 N LYS A 387 11.971 68.763 9.886 1.000.00 N ATOM 3494 CA LYS A 387 12.196 68.920 11.311 1.00 0.00 C ATOM 3495C LYS A 387 12.503 67.568 11.975 1.00 0.00 C ATOM 3496 O LYS A 38713.006 67.541 13.096 1.00 0.00 O ATOM 3497 CB LYS A 387 11.053 69.72011.966 1.00 0.00 C ATOM 3498 CG LYS A 387 9.826 68.880 12.358 1.00 0.00C ATOM 3499 CD LYS A 387 9.845 68.463 13.846 1.00 0.00 C ATOM 3500 CELYS A 387 9.678 66.953 14.075 1.00 0.00 C ATOM 3501 NZ LYS A 387 8.46966.391 13.448 1.00 0.00 N1+ ATOM 3502 H LYS A 387 11.064 68.984 9.5011.00 0.00 H ATOM 3503 HA LYS A 387 12.930 69.709 11.478 1.00 0.00 H ATOM3504 1HB LYS A 387 11.417 70.192 12.879 1.00 0.00 H ATOM 3505 2HB LYS A387 10.703 70.487 11.276 1.00 0.00 H ATOM 3506 1HG LYS A 387 8.91969.459 12.183 1.00 0.00 H ATOM 3507 2HG LYS A 387 9.799 67.973 11.7551.00 0.00 H ATOM 3508 1HD LYS A 387 10.796 68.752 14.294 1.00 0.00 HATOM 3509 2HD LYS A 387 9.030 68.959 14.374 1.00 0.00 H ATOM 3510 1HELYS A 387 10.536 66.425 13.658 1.00 0.00 H ATOM 3511 2HE LYS A 387 9.61366.752 15.145 1.00 0.00 H ATOM 3512 1HZ LYS A 387 8.421 65.400 13.6371.00 0.00 H ATOM 3513 2HZ LYS A 387 7.651 66.846 13.828 1.00 0.00 H ATOM3514 3HZ LYS A 387 8.506 66.543 12.450 1.00 0.00 H ATOM 3515 N GLU A 38812.184 66.457 11.300 1.00 0.00 N ATOM 3516 CA GLU A 388 12.551 65.11611.722 1.00 0.00 C ATOM 3517 C GLU A 388 14.078 65.006 11.701 1.00 0.00C ATOM 3518 O GLU A 388 14.717 64.791 12.728 1.00 0.00 O ATOM 3519 CBGLU A 388 11.924 64.029 10.821 1.00 0.00 C ATOM 3520 CG GLU A 388 10.55764.363 10.209 1.00 0.00 C ATOM 3521 CD GLU A 388 9.578 64.881 11.2341.00 0.00 C ATOM 3522 OE1 GLU A 388 9.509 64.317 12.348 1.00 0.00 O ATOM3523 OE2 GLU A 388 8.955 65.931 10.972 1.00 0.00 O1− ATOM 3524 H GLU A388 11.656 66.522 10.441 1.00 0.00 H ATOM 3525 HA GLU A 388 12.14964.924 12.717 1.00 0.00 H ATOM 3526 1HB GLU A 388 12.587 63.825 9.9811.00 0.00 H ATOM 3527 2HB GLU A 388 11.779 63.116 11.399 1.00 0.00 HATOM 3528 1HG GLU A 388 10.678 65.129 9.443 1.00 0.00 H ATOM 3529 2HGGLU A 388 10.130 63.465 9.761 1.00 0.00 H ATOM 3530 N ILE A 389 14.66865.151 10.513 1.00 0.00 N ATOM 3531 CA ILE A 389 16.100 65.020 10.3001.00 0.00 C ATOM 3532 C ILE A 389 16.826 66.077 11.137 1.00 0.00 C ATOM3533 O ILE A 389 17.913 65.836 11.663 1.00 0.00 O ATOM 3534 CB ILE A 38916.414 65.150 8.795 1.00 0.00 C ATOM 3535 CG1 ILE A 389 15.814 64.0047.954 1.00 0.00 C ATOM 3536 CG2 ILE A 389 17.920 65.248 8.535 1.00 0.00C ATOM 3537 CD1 ILE A 389 16.494 62.643 8.143 1.00 0.00 C ATOM 3538 HILE A 389 14.113 65.363 9.696 1.00 0.00 H ATOM 3539 HA ILE A 389 16.41464.007 10.551 1.00 0.00 H ATOM 3540 HB ILE A 389 16.073 66.121 8.4341.00 0.00 H ATOM 3541 1HG1 ILE A 389 14.765 63.870 8.219 1.00 0.00 HATOM 3542 2HG1 ILE A 389 15.892 64.250 6.895 1.00 0.00 H ATOM 3543 1HG2ILE A 389 18.100 65.338 7.463 1.00 0.00 H ATOM 3544 2HG2 ILE A 38918.321 66.124 9.045 1.00 0.00 H ATOM 3545 3HG2 ILE A 389 18.414 64.3528.911 1.00 0.00 H ATOM 3546 1HD1 ILE A 389 16.004 61.901 7.513 1.00 0.00H ATOM 3547 2HD1 ILE A 389 17.545 62.719 7.864 1.00 0.00 H ATOM 35483HD1 ILE A 389 16.417 62.340 9.187 1.00 0.00 H ATOM 3549 N GLN A 39016.225 67.259 11.256 1.00 0.00 N ATOM 3550 CA GLN A 390 16.803 68.36611.989 1.00 0.00 C ATOM 3551 C GLN A 390 16.964 68.025 13.479 1.00 0.00C ATOM 3552 O GLN A 390 17.757 68.667 14.175 1.00 0.00 O ATOM 3553 CBGLN A 390 15.929 69.603 11.771 1.00 0.00 C ATOM 3554 CG GLN A 390 16.66470.917 12.044 1.00 0.00 C ATOM 3555 CD GLN A 390 15.806 72.113 11.6541.00 0.00 C ATOM 3556 NE2 GLN A 390 15.407 72.207 10.392 1.00 0.00 NATOM 3557 OE1 GLN A 390 15.503 72.956 12.490 1.00 0.00 O ATOM 3558 H GLNA 390 15.324 67.414 10.825 1.00 0.00 H ATOM 3559 HA GLN A 390 17.75468.645 11.536 1.00 0.00 H ATOM 3560 1HB GLN A 390 15.585 69.628 10.7371.00 0.00 H ATOM 3561 2HB GLN A 390 15.068 69.563 12.439 1.00 0.00 HATOM 3562 1HG GLN A 390 16.901 70.988 13.105 1.00 0.00 H ATOM 3563 2HGGLN A 390 17.586 70.945 11.464 1.00 0.00 H ATOM 3564 1HE2 GLN A 39014.837 72.987 10.099 1.00 0.00 H ATOM 3565 2HE2 GLN A 390 15.673 71.4979.724 1.00 0.00 H ATOM 3566 N MET A 391 16.217 67.032 13.966 1.00 0.00 NATOM 3567 CA MET A 391 16.315 66.505 15.316 1.00 0.00 C ATOM 3568 C META 391 17.173 65.243 15.287 1.00 0.00 C ATOM 3569 O MET A 391 18.14465.148 16.027 1.00 0.00 O ATOM 3570 CB MET A 391 14.919 66.213 15.8811.00 0.00 C ATOM 3571 CG MET A 391 14.157 67.511 16.167 1.00 0.00 C ATOM3572 SD MET A 391 12.416 67.299 16.634 1.00 0.00 S ATOM 3573 CE MET A391 12.585 66.311 18.144 1.00 0.00 C ATOM 3574 H MET A 391 15.522 66.58913.382 1.00 0.00 H ATOM 3575 HA MET A 391 16.738 67.264 15.973 1.00 0.00H ATOM 3576 1HB MET A 391 14.350 65.627 15.159 1.00 0.00 H ATOM 3577 2HBMET A 391 15.013 65.652 16.810 1.00 0.00 H ATOM 3578 1HG MET A 39114.635 68.040 16.991 1.00 0.00 H ATOM 3579 2HG MET A 391 14.164 68.14115.278 1.00 0.00 H ATOM 3580 1HE MET A 391 11.597 66.098 18.552 1.000.00 H ATOM 3581 2HE MET A 391 13.091 65.375 17.911 1.00 0.00 H ATOM3582 3HE MET A 391 13.169 66.866 18.878 1.00 0.00 H ATOM 3583 N LEU A392 16.840 64.290 14.420 1.00 0.00 N ATOM 3584 CA LEU A 392 17.45262.966 14.391 1.00 0.00 C ATOM 3585 C LEU A 392 18.960 63.057 14.1091.00 0.00 C ATOM 3586 O LEU A 392 19.726 62.139 14.396 1.00 0.00 O ATOM3587 CB LEU A 392 16.717 62.135 13.328 1.00 0.00 C ATOM 3588 CG LEU A392 16.990 60.623 13.355 1.00 0.00 C ATOM 3589 CD1 LEU A 392 16.45159.978 14.635 1.00 0.00 C ATOM 3590 CD2 LEU A 392 16.282 59.989 12.1521.00 0.00 C ATOM 3591 H LEU A 392 16.125 64.463 13.729 1.00 0.00 H ATOM3592 HA LEU A 392 17.261 62.456 15.335 1.00 0.00 H ATOM 3593 1HB LEU A392 15.641 62.252 13.454 1.00 0.00 H ATOM 3594 2HB LEU A 392 17.00662.478 12.334 1.00 0.00 H ATOM 3595 HG LEU A 392 18.065 60.447 13.3171.00 0.00 H ATOM 3596 1HD1 LEU A 392 16.661 58.909 14.620 1.00 0.00 HATOM 3597 2HD1 LEU A 392 16.933 60.431 15.501 1.00 0.00 H ATOM 3598 3HD1LEU A 392 15.374 60.136 14.696 1.00 0.00 H ATOM 3599 1HD2 LEU A 39216.462 58.914 12.149 1.00 0.00 H ATOM 3600 2HD2 LEU A 392 15.211 60.17812.218 1.00 0.00 H ATOM 3601 3HD2 LEU A 392 16.671 60.424 11.230 1.000.00 H ATOM 3602 N ALA A 393 19.409 64.179 13.544 1.00 0.00 N ATOM 3603CA ALA A 393 20.817 64.449 13.315 1.00 0.00 C ATOM 3604 C ALA A 39321.501 64.980 14.586 1.00 0.00 C ATOM 3605 O ALA A 393 22.583 65.56814.510 1.00 0.00 O ATOM 3606 CB ALA A 393 20.946 65.436 12.149 1.00 0.00C ATOM 3607 H ALA A 393 18.758 64.893 13.252 1.00 0.00 H ATOM 3608 HAALA A 393 21.306 63.546 12.950 1.00 0.00 H ATOM 3609 1HB ALA A 39321.999 65.647 11.966 1.00 0.00 H ATOM 3610 2HB ALA A 393 20.503 65.00011.254 1.00 0.00 H ATOM 3611 3HB ALA A 393 20.428 66.362 12.397 1.000.00 H ATOM 3612 N ARG A 394 20.858 64.875 15.752 1.00 0.00 N ATOM 3613CA ARG A 394 21.453 65.023 17.076 1.00 0.00 C ATOM 3614 C ARG A 39421.645 63.611 17.626 1.00 0.00 C ATOM 3615 O ARG A 394 22.711 63.27818.143 1.00 0.00 O ATOM 3616 CB ARG A 394 20.543 65.814 18.038 1.00 0.00C ATOM 3617 CG ARG A 394 20.532 67.350 17.926 1.00 0.00 C ATOM 3618 CDARG A 394 20.071 67.924 16.580 1.00 0.00 C ATOM 3619 NE ARG A 394 21.12267.766 15.572 1.00 0.00 N ATOM 3620 CZ ARG A 394 21.256 68.432 14.4261.00 0.00 C ATOM 3621 NH1 ARG A 394 20.349 69.329 14.046 1.00 0.00 N1+ATOM 3622 NH2 ARG A 394 22.323 68.169 13.682 1.00 0.00 N ATOM 3623 H ARGA 394 19.868 64.677 15.766 1.00 0.00 H ATOM 3624 HA ARG A 394 22.41665.525 16.988 1.00 0.00 H ATOM 3625 1HB ARG A 394 19.506 65.513 17.8891.00 0.00 H ATOM 3626 2HB ARG A 394 20.836 65.608 19.068 1.00 0.00 HATOM 3627 1HG ARG A 394 19.860 67.765 18.678 1.00 0.00 H ATOM 3628 2HGARG A 394 21.539 67.734 18.088 1.00 0.00 H ATOM 3629 1HD ARG A 39419.177 67.396 16.247 1.00 0.00 H ATOM 3630 2HD ARG A 394 19.845 68.98416.695 1.00 0.00 H ATOM 3631 HE ARG A 394 21.795 67.057 15.826 1.00 0.00H ATOM 3632 1HH1 ARG A 394 20.465 69.826 13.174 1.00 0.00 H ATOM 36332HH1 ARG A 394 19.545 69.512 14.629 1.00 0.00 H ATOM 3634 1HH2 ARG A 39422.460 68.653 12.806 1.00 0.00 H ATOM 3635 2HH2 ARG A 394 22.997 67.48413.991 1.00 0.00 H ATOM 3636 N ASP A 395 20.602 62.789 17.527 1.00 0.00N ATOM 3637 CA ASP A 395 20.645 61.390 17.897 1.00 0.00 C ATOM 3638 CASP A 395 21.814 60.736 17.172 1.00 0.00 C ATOM 3639 O ASP A 395 22.77760.280 17.786 1.00 0.00 O ATOM 3640 CB ASP A 395 19.349 60.673 17.4991.00 0.00 C ATOM 3641 CG ASP A 395 18.129 61.176 18.237 1.00 0.00 C ATOM3642 OD1 ASP A 395 17.856 62.388 18.130 1.00 0.00 O ATOM 3643 OD2 ASP A395 17.456 60.321 18.854 1.00 0.00 O1− ATOM 3644 H ASP A 395 19.71863.134 17.179 1.00 0.00 H ATOM 3645 HA ASP A 395 20.785 61.302 18.9741.00 0.00 H ATOM 3646 1HB ASP A 395 19.166 60.814 16.434 1.00 0.00 HATOM 3647 2HB ASP A 395 19.442 59.608 17.713 1.00 0.00 H ATOM 3648 N PHEA 396 21.712 60.665 15.847 1.00 0.00 N ATOM 3649 CA PHE A 396 22.49359.724 15.076 1.00 0.00 C ATOM 3650 C PHE A 396 23.944 60.156 14.9031.00 0.00 C ATOM 3651 O PHE A 396 24.763 59.303 14.564 1.00 0.00 O ATOM3652 CB PHE A 396 21.840 59.492 13.707 1.00 0.00 C ATOM 3653 CG PHE A396 20.611 58.602 13.660 1.00 0.00 C ATOM 3654 CD1 PHE A 396 20.07057.999 14.815 1.00 0.00 C ATOM 3655 CD2 PHE A 396 19.987 58.360 12.4201.00 0.00 C ATOM 3656 CE1 PHE A 396 18.934 57.184 14.726 1.00 0.00 CATOM 3657 CE2 PHE A 396 18.840 57.551 12.333 1.00 0.00 C ATOM 3658 CZPHE A 396 18.305 56.968 13.492 1.00 0.00 C ATOM 3659 H PHE A 396 21.07661.278 15.356 1.00 0.00 H ATOM 3660 HA PHE A 396 22.438 58.739 15.5391.00 0.00 H ATOM 3661 1HB PHE A 396 21.521 60.447 13.290 1.00 0.00 HATOM 3662 2HB PHE A 396 22.560 59.024 13.035 1.00 0.00 H ATOM 3663 HD1PHE A 396 20.532 58.163 15.777 1.00 0.00 H ATOM 3664 HD2 PHE A 39620.389 58.798 11.518 1.00 0.00 H ATOM 3665 HE1 PHE A 396 18.535 56.71615.613 1.00 0.00 H ATOM 3666 HE2 PHE A 396 18.371 57.380 11.375 1.000.00 H ATOM 3667 HZ PHE A 396 17.417 56.357 13.439 1.00 0.00 H ATOM 3668N LEU A 397 24.257 61.436 15.106 1.00 0.00 N ATOM 3669 CA LEU A 39725.547 62.032 14.763 1.00 0.00 C ATOM 3670 C LEU A 397 26.107 62.74715.994 1.00 0.00 C ATOM 3671 O LEU A 397 25.330 63.184 16.841 1.00 0.00O ATOM 3672 CB LEU A 397 25.373 63.074 13.643 1.00 0.00 C ATOM 3673 CGLEU A 397 24.502 62.659 12.446 1.00 0.00 C ATOM 3674 CD1 LEU A 39724.434 63.823 11.456 1.00 0.00 C ATOM 3675 CD2 LEU A 397 25.042 61.43811.700 1.00 0.00 C ATOM 3676 H LEU A 397 23.582 62.061 15.522 1.00 0.00H ATOM 3677 HA LEU A 397 26.245 61.248 14.471 1.00 0.00 H ATOM 3678 1HBLEU A 397 24.909 63.972 14.050 1.00 0.00 H ATOM 3679 2HB LEU A 39726.348 63.327 13.227 1.00 0.00 H ATOM 3680 HG LEU A 397 23.499 62.41212.794 1.00 0.00 H ATOM 3681 1HD1 LEU A 397 23.819 63.539 10.602 1.000.00 H ATOM 3682 2HD1 LEU A 397 23.997 64.693 11.946 1.00 0.00 H ATOM3683 3HD1 LEU A 397 25.440 64.067 11.113 1.00 0.00 H ATOM 3684 1HD2 LEUA 397 24.381 61.198 10.867 1.00 0.00 H ATOM 3685 2HD2 LEU A 397 26.04061.657 11.320 1.00 0.00 H ATOM 3686 3HD2 LEU A 397 25.092 60.588 12.3811.00 0.00 H ATOM 3687 N ASP A 398 27.429 62.899 16.076 1.00 0.00 N ATOM3688 CA ASP A 398 28.127 63.704 17.079 1.00 0.00 C ATOM 3689 C ASP A 39829.249 64.429 16.347 1.00 0.00 C ATOM 3690 O ASP A 398 29.676 63.95715.294 1.00 0.00 O ATOM 3691 CB ASP A 398 28.770 62.845 18.186 1.00 0.00C ATOM 3692 CG ASP A 398 27.887 62.604 19.395 1.00 0.00 C ATOM 3693 OD1ASP A 398 26.929 63.380 19.600 1.00 0.00 O ATOM 3694 OD2 ASP A 39828.123 61.590 20.079 1.00 0.00 O1− ATOM 3695 H ASP A 398 28.033 62.43915.410 1.00 0.00 H ATOM 3696 HA ASP A 398 27.441 64.440 17.497 1.00 0.00H ATOM 3697 1HB ASP A 398 29.026 61.865 17.784 1.00 0.00 H ATOM 3698 2HBASP A 398 29.673 63.335 18.549 1.00 0.00 H ATOM 3699 N GLU A 399 29.71265.545 16.925 1.00 0.00 N ATOM 3700 CA GLU A 399 30.709 66.476 16.4001.00 0.00 C ATOM 3701 C GLU A 399 30.763 66.408 14.866 1.00 0.00 C ATOM3702 O GLU A 399 31.700 65.867 14.275 1.00 0.00 O ATOM 3703 CB GLU A 39932.064 66.231 17.096 1.00 0.00 C ATOM 3704 CG GLU A 399 32.846 67.52917.353 1.00 0.00 C ATOM 3705 CD GLU A 399 33.160 68.267 16.067 1.00 0.00C ATOM 3706 OE1 GLU A 399 32.206 68.755 15.428 1.00 0.00 O ATOM 3707 OE2GLU A 399 34.346 68.324 15.687 1.00 0.00 O1− ATOM 3708 H GLU A 39929.366 65.825 17.832 1.00 0.00 H ATOM 3709 HA GLU A 399 30.524 67.47216.802 1.00 0.00 H ATOM 3710 1HB GLU A 399 31.896 65.748 18.059 1.000.00 H ATOM 3711 2HB GLU A 399 32.683 65.588 16.471 1.00 0.00 H ATOM3712 1HG GLU A 399 32.256 68.190 17.989 1.00 0.00 H ATOM 3713 2HG GLU A399 33.788 67.295 17.849 1.00 0.00 H ATOM 3714 N TYR A 400 29.721 66.93814.229 1.00 0.00 N ATOM 3715 CA TYR A 400 29.309 66.470 12.920 1.00 0.00C ATOM 3716 C TYR A 400 29.487 67.571 11.875 1.00 0.00 C ATOM 3717 O TYRA 400 29.532 68.758 12.211 1.00 0.00 O ATOM 3718 CB TYR A 400 27.85465.969 13.001 1.00 0.00 C ATOM 3719 CG TYR A 400 26.773 66.994 12.7051.00 0.00 C ATOM 3720 CD1 TYR A 400 26.089 66.956 11.477 1.00 0.00 CATOM 3721 CD2 TYR A 400 26.433 67.995 13.634 1.00 0.00 C ATOM 3722 CE1TYR A 400 25.091 67.895 11.182 1.00 0.00 C ATOM 3723 CE2 TYR A 40025.436 68.941 13.335 1.00 0.00 C ATOM 3724 CZ TYR A 400 24.752 68.89812.105 1.00 0.00 C ATOM 3725 OH TYR A 400 23.768 69.804 11.812 1.00 0.00O ATOM 3726 H TYR A 400 29.195 67.687 14.656 1.00 0.00 H ATOM 3727 HATYR A 400 29.866 65.568 12.664 1.00 0.00 H ATOM 3728 1HB TYR A 40027.706 65.162 12.285 1.00 0.00 H ATOM 3729 2HB TYR A 400 27.651 65.60314.008 1.00 0.00 H ATOM 3730 HD1 TYR A 400 26.330 66.197 10.748 1.000.00 H ATOM 3731 HD2 TYR A 400 26.939 68.042 14.587 1.00 0.00 H ATOM3732 HE1 TYR A 400 24.573 67.853 10.235 1.00 0.00 H ATOM 3733 HE2 TYR A400 25.188 69.710 14.052 1.00 0.00 H ATOM 3734 HH TYR A 400 23.66570.414 12.546 1.00 0.00 H ATOM 3735 N ILE A 401 29.548 67.186 10.6021.00 0.00 N ATOM 3736 CA ILE A 401 29.545 68.129 9.496 1.00 0.00 C ATOM3737 C ILE A 401 28.161 68.090 8.856 1.00 0.00 C ATOM 3738 O ILE A 40127.599 67.014 8.652 1.00 0.00 O ATOM 3739 CB ILE A 401 30.644 67.7958.472 1.00 0.00 C ATOM 3740 CG1 ILE A 401 32.046 67.691 9.099 1.00 0.00C ATOM 3741 CG2 ILE A 401 30.645 68.842 7.345 1.00 0.00 C ATOM 3742 CD1ILE A 401 32.524 68.980 9.774 1.00 0.00 C ATOM 3743 H ILE A 401 29.59866.203 10.373 1.00 0.00 H ATOM 3744 HA ILE A 401 29.802 69.122 9.8641.00 0.00 H ATOM 3745 HB ILE A 401 30.391 66.869 7.955 1.00 0.00 H ATOM3746 1HG1 ILE A 401 32.048 66.910 9.860 1.00 0.00 H ATOM 3747 2HG1 ILE A401 32.774 67.444 8.325 1.00 0.00 H ATOM 3748 1HG2 ILE A 401 31.42568.600 6.624 1.00 0.00 H ATOM 3749 2HG2 ILE A 401 29.676 68.841 6.8461.00 0.00 H ATOM 3750 3HG2 ILE A 401 30.834 69.830 7.767 1.00 0.00 HATOM 3751 1HD1 ILE A 401 33.519 68.825 10.191 1.00 0.00 H ATOM 3752 2HD1ILE A 401 32.560 69.784 9.038 1.00 0.00 H ATOM 3753 3HD1 ILE A 40131.834 69.250 10.573 1.00 0.00 H ATOM 3754 N PHE A 402 27.626 69.2638.522 1.00 0.00 N ATOM 3755 CA PHE A 402 26.339 69.407 7.880 1.00 0.00 CATOM 3756 C PHE A 402 26.573 69.949 6.477 1.00 0.00 C ATOM 3757 O PHE A402 27.143 71.025 6.323 1.00 0.00 O ATOM 3758 CB PHE A 402 25.487 70.3998.679 1.00 0.00 C ATOM 3759 CG PHE A 402 24.065 70.617 8.193 1.00 0.00 CATOM 3760 CD1 PHE A 402 23.399 69.689 7.360 1.00 0.00 C ATOM 3761 CD2PHE A 402 23.388 71.795 8.565 1.00 0.00 C ATOM 3762 CE1 PHE A 402 22.10469.951 6.887 1.00 0.00 C ATOM 3763 CE2 PHE A 402 22.092 72.057 8.0921.00 0.00 C ATOM 3764 CZ PHE A 402 21.454 71.139 7.246 1.00 0.00 C ATOM3765 H PHE A 402 28.126 70.119 8.716 1.00 0.00 H ATOM 3766 HA PHE A 40225.853 68.433 7.816 1.00 0.00 H ATOM 3767 1HB PHE A 402 25.400 70.0579.710 1.00 0.00 H ATOM 3768 2HB PHE A 402 25.961 71.381 8.661 1.00 0.00H ATOM 3769 HD1 PHE A 402 23.887 68.767 7.080 1.00 0.00 H ATOM 3770 HD2PHE A 402 23.866 72.508 9.220 1.00 0.00 H ATOM 3771 HE1 PHE A 402 21.60869.235 6.248 1.00 0.00 H ATOM 3772 HE2 PHE A 402 21.585 72.966 8.3811.00 0.00 H ATOM 3773 HZ PHE A 402 20.464 71.348 6.870 1.00 0.00 H ATOM3774 N LEU A 403 26.107 69.231 5.465 1.00 0.00 N ATOM 3775 CA LEU A 40326.089 69.676 4.090 1.00 0.00 C ATOM 3776 C LEU A 403 24.646 69.5853.609 1.00 0.00 C ATOM 3777 O LEU A 403 23.930 68.651 3.975 1.00 0.00 OATOM 3778 CB LEU A 403 27.063 68.815 3.272 1.00 0.00 C ATOM 3779 CG LEUA 403 27.109 69.164 1.773 1.00 0.00 C ATOM 3780 CD1 LEU A 403 28.51268.870 1.226 1.00 0.00 C ATOM 3781 CD2 LEU A 403 26.094 68.350 0.9561.00 0.00 C ATOM 3782 H LEU A 403 25.732 68.308 5.631 1.00 0.00 H ATOM3783 HA LEU A 403 26.501 70.684 4.029 1.00 0.00 H ATOM 3784 1HB LEU A403 28.074 68.940 3.661 1.00 0.00 H ATOM 3785 2HB LEU A 403 26.77367.767 3.347 1.00 0.00 H ATOM 3786 HG LEU A 403 26.879 70.221 1.638 1.000.00 H ATOM 3787 1HD1 LEU A 403 28.548 69.116 0.165 1.00 0.00 H ATOM3788 2HD1 LEU A 403 29.246 69.471 1.764 1.00 0.00 H ATOM 3789 3HD1 LEU A403 28.740 67.812 1.361 1.00 0.00 H ATOM 3790 1HD2 LEU A 403 26.16368.631 −0.095 1.00 0.00 H ATOM 3791 2HD2 LEU A 403 26.310 67.287 1.0621.00 0.00 H ATOM 3792 3HD2 LEU A 403 25.087 68.554 1.320 1.00 0.00 HATOM 3793 N ALA A 404 24.219 70.531 2.777 1.00 0.00 N ATOM 3794 CA ALA A404 22.895 70.506 2.193 1.00 0.00 C ATOM 3795 C ALA A 404 22.923 71.1590.818 1.00 0.00 C ATOM 3796 O ALA A 404 23.498 72.234 0.665 1.00 0.00 OATOM 3797 CB ALA A 404 21.910 71.254 3.083 1.00 0.00 C ATOM 3798 H ALA A404 24.826 71.301 2.534 1.00 0.00 H ATOM 3799 HA ALA A 404 22.558 69.4742.100 1.00 0.00 H ATOM 3800 1HB ALA A 404 20.918 71.227 2.631 1.00 0.00H ATOM 3801 2HB ALA A 404 21.874 70.781 4.064 1.00 0.00 H ATOM 3802 3HBALA A 404 22.231 72.290 3.191 1.00 0.00 H ATOM 3803 N VAL A 405 22.25670.539 −0.152 1.00 0.00 N ATOM 3804 CA VAL A 405 21.759 71.169 −1.3651.00 0.00 C ATOM 3805 C VAL A 405 20.328 70.646 −1.543 1.00 0.00 C ATOM3806 O VAL A 405 19.987 69.959 −2.508 1.00 0.00 O ATOM 3807 CB VAL A 40522.695 70.912 −2.566 1.00 0.00 C ATOM 3808 CG1 VAL A 405 23.991 71.722−2.422 1.00 0.00 C ATOM 3809 CG2 VAL A 405 23.071 69.437 −2.770 1.000.00 C ATOM 3810 H VAL A 405 22.059 69.551 −0.077 1.00 0.00 H ATOM 3811HA VAL A 405 21.861 72.251 −1.281 1.00 0.00 H ATOM 3812 HB VAL A 40522.179 71.168 −3.491 1.00 0.00 H ATOM 3813 1HG1 VAL A 405 24.638 71.528−3.277 1.00 0.00 H ATOM 3814 2HG1 VAL A 405 23.753 72.785 −2.380 1.000.00 H ATOM 3815 3HG1 VAL A 405 24.503 71.429 −1.506 1.00 0.00 H ATOM3816 1HG2 VAL A 405 23.730 69.345 −3.633 1.00 0.00 H ATOM 3817 2HG2 VALA 405 23.583 69.066 −1.882 1.00 0.00 H ATOM 3818 3HG2 VAL A 405 22.16768.851 −2.939 1.00 0.00 H ATOM 3819 N GLY A 406 19.507 70.933 −0.5361.00 0.00 N ATOM 3820 CA GLY A 406 18.150 70.439 −0.371 1.00 0.00 C ATOM3821 C GLY A 406 17.650 70.826 1.023 1.00 0.00 C ATOM 3822 O GLY A 40618.354 71.525 1.752 1.00 0.00 O ATOM 3823 H GLY A 406 19.813 71.5480.205 1.00 0.00 H ATOM 3824 1HA GLY A 406 17.506 70.884 −1.130 1.00 0.00H ATOM 3825 2HA GLY A 406 18.142 69.355 −0.478 1.00 0.00 H ATOM 3826 HXTGLY A 406 16.684 70.487 1.368 1.00 0.00 H ATOM 3827 N THR A 411 16.87368.679 −11.615 1.00 0.00 N1+ ATOM 3828 CA THR A 411 18.079 68.144−10.968 1.00 0.00 C ATOM 3829 C THR A 411 18.867 69.321 −10.420 1.000.00 C ATOM 3830 O THR A 411 18.663 70.441 −10.878 1.00 0.00 O ATOM 3831CB THR A 411 18.916 67.332 −11.957 1.00 0.00 C ATOM 3832 1H THR A 41116.326 67.918 −11.991 1.00 0.00 H ATOM 3833 2H THR A 411 16.323 69.185−10.935 1.00 0.00 H ATOM 3834 3H THR A 411 17.140 69.303 −12.363 1.000.00 H ATOM 3835 HA THR A 411 17.791 67.446 −10.182 1.00 0.00 H ATOM3836 1HB THR A 411 19.802 66.947 −11.453 1.00 0.00 H ATOM 3837 2HB THR A411 18.324 66.499 −12.336 1.00 0.00 H ATOM 3838 3HB THR A 411 19.21967.970 −12.787 1.00 0.00 H ATOM 3839 N SER A 412 19.767 69.086 −9.4711.00 0.00 N ATOM 3840 CA SER A 412 20.538 70.113 −8.792 1.00 0.00 C ATOM3841 C SER A 412 21.360 70.960 −9.774 1.00 0.00 C ATOM 3842 O SER A 41221.857 72.024 −9.414 1.00 0.00 O ATOM 3843 CB SER A 412 21.427 69.422−7.742 1.00 0.00 C ATOM 3844 OG SER A 412 21.420 68.004 −7.897 1.00 0.00O ATOM 3845 H SER A 412 19.954 68.138 −9.177 1.00 0.00 H ATOM 3846 HASER A 412 19.870 70.737 −8.199 1.00 0.00 H ATOM 3847 1HB SER A 41222.454 69.773 −7.845 1.00 0.00 H ATOM 3848 2HB SER A 412 21.061 69.659−6.743 1.00 0.00 H ATOM 3849 HG SER A 412 21.983 67.606 −7.228 1.00 0.00H ATOM 3850 N GLU A 413 21.539 70.456 −10.992 1.00 0.00 N ATOM 3851 CAGLU A 413 22.403 71.002 −12.008 1.00 0.00 C ATOM 3852 C GLU A 413 21.57571.603 −13.156 1.00 0.00 C ATOM 3853 O GLU A 413 22.149 72.061 −14.1411.00 0.00 O ATOM 3854 CB GLU A 413 23.292 69.859 −12.538 1.00 0.00 CATOM 3855 CG GLU A 413 23.922 68.967 −11.443 1.00 0.00 C ATOM 3856 CDGLU A 413 22.963 67.960 −10.816 1.00 0.00 C ATOM 3857 OE1 GLU A 41323.309 67.416 −9.747 1.00 0.00 O ATOM 3858 OE2 GLU A 413 21.864 67.764−11.374 1.00 0.00 O1− ATOM 3859 H GLU A 413 21.045 69.619 −11.270 1.000.00 H ATOM 3860 HA GLU A 413 23.031 71.779 −11.572 1.00 0.00 H ATOM3861 1HB GLU A 413 22.699 69.203 −13.175 1.00 0.00 H ATOM 3862 2HB GLU A413 24.116 70.277 −13.115 1.00 0.00 H ATOM 3863 1HG GLU A 413 24.74668.395 −11.869 1.00 0.00 H ATOM 3864 2HG GLU A 413 24.295 69.594 −10.6331.00 0.00 H ATOM 3865 N ASN A 414 20.239 71.504 −13.105 1.00 0.00 N ATOM3866 CA ASN A 414 19.373 71.780 −14.254 1.00 0.00 C ATOM 3867 C ASN A414 17.903 71.584 −13.863 1.00 0.00 C ATOM 3868 O ASN A 414 17.52170.472 −13.493 1.00 0.00 O ATOM 3869 CB ASN A 414 19.757 70.812 −15.3831.00 0.00 C ATOM 3870 CG ASN A 414 18.696 70.619 −16.458 1.00 0.00 CATOM 3871 ND2 ASN A 414 18.745 69.469 −17.110 1.00 0.00 N ATOM 3872 OD1ASN A 414 17.852 71.466 −16.726 1.00 0.00 O ATOM 3873 H ASN A 414 19.78571.227 −12.247 1.00 0.00 H ATOM 3874 HA ASN A 414 19.527 72.806 −14.5881.00 0.00 H ATOM 3875 1HB ASN A 414 20.649 71.180 −15.890 1.00 0.00 HATOM 3876 2HB ASN A 414 19.958 69.826 −14.964 1.00 0.00 H ATOM 3877 1HD2ASN A 414 18.072 69.271 −17.837 1.00 0.00 H ATOM 3878 2HD2 ASN A 41419.455 68.788 −16.881 1.00 0.00 H ATOM 3879 N ILE A 415 17.078 72.631−13.959 1.00 0.00 N ATOM 3880 CA ILE A 415 15.694 72.657 −13.494 1.000.00 C ATOM 3881 C ILE A 415 14.880 73.536 −14.453 1.00 0.00 C ATOM 3882O ILE A 415 15.342 74.613 −14.829 1.00 0.00 O ATOM 3883 CB ILE A 41515.634 73.253 −12.067 1.00 0.00 C ATOM 3884 CG1 ILE A 415 16.562 72.516−11.087 1.00 0.00 C ATOM 3885 CG2 ILE A 415 14.196 73.214 −11.540 1.000.00 C ATOM 3886 CD1 ILE A 415 16.486 73.017 −9.641 1.00 0.00 C ATOM3887 H ILE A 415 17.401 73.491 −14.381 1.00 0.00 H ATOM 3888 HA ILE A415 15.291 71.644 −13.494 1.00 0.00 H ATOM 3889 HB ILE A 415 15.89474.311 −12.103 1.00 0.00 H ATOM 3890 1HG1 ILE A 415 16.306 71.457−11.070 1.00 0.00 H ATOM 3891 2HG1 ILE A 415 17.597 72.634 −11.409 1.000.00 H ATOM 3892 1HG2 ILE A 415 14.165 73.636 −10.536 1.00 0.00 H ATOM3893 2HG2 ILE A 415 13.551 73.797 −12.198 1.00 0.00 H ATOM 3894 3HG2 ILEA 415 13.847 72.182 −11.512 1.00 0.00 H ATOM 3895 1HD1 ILE A 415 17.17472.442 −9.021 1.00 0.00 H ATOM 3896 2HD1 ILE A 415 16.761 74.071 −9.6061.00 0.00 H ATOM 3897 3HD1 ILE A 415 15.470 72.894 −9.267 1.00 0.00 HATOM 3898 N THR A 416 13.675 73.111 −14.833 1.00 0.00 N ATOM 3899 CA THRA 416 12.721 73.901 −15.601 1.00 0.00 C ATOM 3900 C THR A 416 11.30773.477 −15.157 1.00 0.00 C ATOM 3901 O THR A 416 11.022 72.281 −15.1261.00 0.00 O ATOM 3902 CB THR A 416 12.979 73.664 −17.098 1.00 0.00 CATOM 3903 CG2 THR A 416 12.220 74.674 −17.961 1.00 0.00 C ATOM 3904 OG1THR A 416 14.364 73.764 −17.385 1.00 0.00 O ATOM 3905 H THR A 416 13.36772.181 −14.588 1.00 0.00 H ATOM 3906 HA THR A 416 12.912 74.962 −15.4381.00 0.00 H ATOM 3907 HB THR A 416 12.668 72.654 −17.365 1.00 0.00 HATOM 3908 1HG2 THR A 416 12.424 74.478 −19.014 1.00 0.00 H ATOM 39092HG2 THR A 416 11.150 74.580 −17.776 1.00 0.00 H ATOM 3910 3HG2 THR A416 12.545 75.684 −17.710 1.00 0.00 H ATOM 3911 HG1 THR A 416 14.50973.614 −18.322 1.00 0.00 H ATOM 3912 N GLN A 417 10.433 74.414 −14.7771.00 0.00 N ATOM 3913 CA GLN A 417 9.223 74.136 −14.004 1.00 0.00 C ATOM3914 C GLN A 417 7.995 74.820 −14.611 1.00 0.00 C ATOM 3915 O GLN A 4178.070 75.974 −15.025 1.00 0.00 O ATOM 3916 CB GLN A 417 9.413 74.643−12.566 1.00 0.00 C ATOM 3917 CG GLN A 417 10.359 73.733 −11.778 1.000.00 C ATOM 3918 CD GLN A 417 10.778 74.361 −10.455 1.00 0.00 C ATOM3919 NE2 GLN A 417 9.935 74.312 −9.435 1.00 0.00 N ATOM 3920 OE1 GLN A417 11.872 74.897 −10.336 1.00 0.00 O ATOM 3921 H GLN A 417 10.58975.380 −15.024 1.00 0.00 H ATOM 3922 HA GLN A 417 9.047 73.061 −13.9771.00 0.00 H ATOM 3923 1HB GLN A 417 9.836 75.647 −12.587 1.00 0.00 HATOM 3924 2HB GLN A 417 8.449 74.665 −12.058 1.00 0.00 H ATOM 3925 1HGGLN A 417 9.860 72.787 −11.564 1.00 0.00 H ATOM 3926 2HG GLN A 41711.257 73.544 −12.366 1.00 0.00 H ATOM 3927 1HE2 GLN A 417 10.191 74.722−8.548 1.00 0.00 H ATOM 3928 2HE2 GLN A 417 9.035 73.866 −9.543 1.000.00 H ATOM 3929 N LYS A 418 6.845 74.140 −14.602 1.00 0.00 N ATOM 3930CA LYS A 418 5.549 74.715 −14.938 1.00 0.00 C ATOM 3931 C LYS A 4184.470 74.063 −14.068 1.00 0.00 C ATOM 3932 O LYS A 418 4.578 72.883−13.737 1.00 0.00 O ATOM 3933 CB LYS A 418 5.212 74.468 −16.414 1.000.00 C ATOM 3934 CG LYS A 418 6.108 75.244 −17.387 1.00 0.00 C ATOM 3935CD LYS A 418 5.523 75.122 −18.805 1.00 0.00 C ATOM 3936 CE LYS A 4186.241 76.046 −19.797 1.00 0.00 C ATOM 3937 NZ LYS A 418 7.656 75.685−19.975 1.00 0.00 N1+ ATOM 3938 H LYS A 418 6.839 73.161 −14.353 1.000.00 H ATOM 3939 HA LYS A 418 5.567 75.788 −14.748 1.00 0.00 H ATOM 39401HB LYS A 418 5.326 73.408 −16.642 1.00 0.00 H ATOM 3941 2HB LYS A 4184.183 74.772 −16.608 1.00 0.00 H ATOM 3942 1HG LYS A 418 6.144 76.293−17.092 1.00 0.00 H ATOM 3943 2HG LYS A 418 7.115 74.826 −17.366 1.000.00 H ATOM 3944 1HD LYS A 418 5.629 74.096 −19.156 1.00 0.00 H ATOM3945 2HD LYS A 418 4.468 75.393 −18.788 1.00 0.00 H ATOM 3946 1HE LYS A418 5.754 75.984 −20.770 1.00 0.00 H ATOM 3947 2HE LYS A 418 6.19977.073 −19.434 1.00 0.00 H ATOM 3948 1HZ LYS A 418 8.086 76.318 −20.6341.00 0.00 H ATOM 3949 2HZ LYS A 418 8.135 75.748 −19.087 1.00 0.00 HATOM 3950 3HZ LYS A 418 7.722 74.740 −20.325 1.00 0.00 H ATOM 3951 N VALA 419 3.415 74.809 −13.731 1.00 0.00 N ATOM 3952 CA VAL A 419 2.33074.351 −12.874 1.00 0.00 C ATOM 3953 C VAL A 419 1.025 74.941 −13.4251.00 0.00 C ATOM 3954 O VAL A 419 0.990 76.125 −13.764 1.00 0.00 O ATOM3955 CB VAL A 419 2.571 74.803 −11.418 1.00 0.00 C ATOM 3956 CG1 VAL A419 1.585 74.124 −10.460 1.00 0.00 C ATOM 3957 CG2 VAL A 419 3.99374.506 −10.915 1.00 0.00 C ATOM 3958 H VAL A 419 3.335 75.755 −14.0741.00 0.00 H ATOM 3959 HA VAL A 419 2.304 73.261 −12.871 1.00 0.00 H ATOM3960 HB VAL A 419 2.466 75.886 −11.350 1.00 0.00 H ATOM 3961 1HG1 VAL A419 1.777 74.459 −9.441 1.00 0.00 H ATOM 3962 2HG1 VAL A 419 0.56574.385 −10.742 1.00 0.00 H ATOM 3963 3HG1 VAL A 419 1.711 73.042 −10.5161.00 0.00 H ATOM 3964 1HG2 VAL A 419 4.094 74.849 −9.886 1.00 0.00 HATOM 3965 2HG2 VAL A 419 4.178 73.432 −10.960 1.00 0.00 H ATOM 3966 3HG2VAL A 419 4.717 75.025 −11.543 1.00 0.00 H ATOM 3967 N VAL A 420 −0.03674.140 −13.519 1.00 0.00 N ATOM 3968 CA VAL A 420 −1.347 74.545 −14.0131.00 0.00 C ATOM 3969 C VAL A 420 −2.414 73.741 −13.265 1.00 0.00 C ATOM3970 O VAL A 420 −2.167 72.596 −12.896 1.00 0.00 O ATOM 3971 CB VAL A420 −1.454 74.318 −15.536 1.00 0.00 C ATOM 3972 CG1 VAL A 420 −0.66575.370 −16.326 1.00 0.00 C ATOM 3973 CG2 VAL A 420 −0.990 72.920 −15.9701.00 0.00 C ATOM 3974 H VAL A 420 0.035 73.172 −13.237 1.00 0.00 H ATOM3975 HA VAL A 420 −1.476 75.617 −13.866 1.00 0.00 H ATOM 3976 HB VAL A420 −2.503 74.317 −15.831 1.00 0.00 H ATOM 3977 1HG1 VAL A 420 −0.76675.174 −17.394 1.00 0.00 H ATOM 3978 2HG1 VAL A 420 −1.055 76.362−16.100 1.00 0.00 H ATOM 3979 3HG1 VAL A 420 0.387 75.321 −16.046 1.000.00 H ATOM 3980 1HG2 VAL A 420 −1.090 72.823 −17.051 1.00 0.00 H ATOM3981 2HG2 VAL A 420 0.053 72.778 −15.688 1.00 0.00 H ATOM 3982 3HG2 VALA 420 −1.604 72.164 −15.480 1.00 0.00 H ATOM 3983 N TRP A 421 −3.59474.320 −13.036 1.00 0.00 N ATOM 3984 CA TRP A 421 −4.707 73.587 −12.4461.00 0.00 C ATOM 3985 C TRP A 421 −5.363 72.772 −13.560 1.00 0.00 C ATOM3986 O TRP A 421 −5.759 73.346 −14.573 1.00 0.00 O ATOM 3987 CB TRP A421 −5.701 74.560 −11.796 1.00 0.00 C ATOM 3988 CG TRP A 421 −6.68073.970 −10.819 1.00 0.00 C ATOM 3989 CD1 TRP A 421 −7.447 72.870 −11.0101.00 0.00 C ATOM 3990 CD2 TRP A 421 −7.021 74.451 −9.482 1.00 0.00 CATOM 3991 CE2 TRP A 421 −7.995 73.572 −8.919 1.00 0.00 C ATOM 3992 CE3TRP A 421 −6.623 75.544 −8.679 1.00 0.00 C ATOM 3993 NE1 TRP A 421−8.207 72.619 −9.889 1.00 0.00 N ATOM 3994 CZ2 TRP A 421 −8.530 73.765−7.636 1.00 0.00 C ATOM 3995 CZ3 TRP A 421 −7.159 75.751 −7.395 1.000.00 C ATOM 3996 CH2 TRP A 421 −8.114 74.864 −6.872 1.00 0.00 C ATOM3997 H TRP A 421 −3.735 75.291 −13.274 1.00 0.00 H ATOM 3998 HA TRP A421 −4.338 72.954 −11.639 1.00 0.00 H ATOM 3999 1HB TRP A 421 −5.15375.324 −11.243 1.00 0.00 H ATOM 4000 2HB TRP A 421 −6.303 75.036 −12.5701.00 0.00 H ATOM 4001 HD1 TRP A 421 −7.397 72.333 −11.945 1.00 0.00 HATOM 4002 HE3 TRP A 421 −5.890 76.246 −9.048 1.00 0.00 H ATOM 4003 HE1TRP A 421 −8.819 71.816 −9.863 1.00 0.00 H ATOM 4004 HZ2 TRP A 421−9.257 73.070 −7.244 1.00 0.00 H ATOM 4005 HZ3 TRP A 421 −6.837 76.596−6.805 1.00 0.00 H ATOM 4006 HH2 TRP A 421 −8.527 75.024 −5.887 1.000.00 H ATOM 4007 N VAL A 422 −5.481 71.456 −13.386 1.00 0.00 N ATOM 4008CA VAL A 422 −6.138 70.560 −14.328 1.00 0.00 C ATOM 4009 C VAL A 422−6.677 69.397 −13.496 1.00 0.00 C ATOM 4010 O VAL A 422 −5.898 68.751−12.796 1.00 0.00 O ATOM 4011 CB VAL A 422 −5.141 70.046 −15.390 1.000.00 C ATOM 4012 CG1 VAL A 422 −5.822 69.063 −16.351 1.00 0.00 C ATOM4013 CG2 VAL A 422 −4.514 71.165 −16.233 1.00 0.00 C ATOM 4014 H VAL A422 −5.101 71.020 −12.558 1.00 0.00 H ATOM 4015 HA VAL A 422 −6.94771.091 −14.831 1.00 0.00 H ATOM 4016 HB VAL A 422 −4.301 69.559 −14.8951.00 0.00 H ATOM 4017 1HG1 VAL A 422 −5.099 68.715 −17.089 1.00 0.00 HATOM 4018 2HG1 VAL A 422 −6.205 68.211 −15.789 1.00 0.00 H ATOM 40193HG1 VAL A 422 −6.647 69.563 −16.858 1.00 0.00 H ATOM 4020 1HG2 VAL A422 −3.825 70.733 −16.958 1.00 0.00 H ATOM 4021 2HG2 VAL A 422 −5.29971.709 −16.758 1.00 0.00 H ATOM 4022 3HG2 VAL A 422 −3.972 71.851−15.581 1.00 0.00 H ATOM 4023 N GLU A 423 −7.981 69.130 −13.572 1.000.00 N ATOM 4024 CA GLU A 423 −8.638 68.137 −12.736 1.00 0.00 C ATOM4025 C GLU A 423 −8.498 66.732 −13.317 1.00 0.00 C ATOM 4026 O GLU A 423−8.254 66.566 −14.510 1.00 0.00 O ATOM 4027 CB GLU A 423 −10.124 68.487−12.583 1.00 0.00 C ATOM 4028 CG GLU A 423 −10.326 69.693 −11.658 1.000.00 C ATOM 4029 CD GLU A 423 −9.865 69.403 −10.238 1.00 0.00 C ATOM4030 OE1 GLU A 423 −9.641 68.212 −9.923 1.00 0.00 O ATOM 4031 OE2 GLU A423 −9.687 70.391 −9.499 1.00 0.00 O1− ATOM 4032 H GLU A 423 −8.56169.627 −14.234 1.00 0.00 H ATOM 4033 HA GLU A 423 −8.212 68.167 −11.7331.00 0.00 H ATOM 4034 1HB GLU A 423 −10.544 68.727 −13.559 1.00 0.00 HATOM 4035 2HB GLU A 423 −10.656 67.635 −12.159 1.00 0.00 H ATOM 4036 1HGGLU A 423 −9.754 70.541 −12.036 1.00 0.00 H ATOM 4037 2HG GLU A 423−11.384 69.954 −11.626 1.00 0.00 H ATOM 4038 N GLU A 424 −8.654 65.731−12.447 1.00 0.00 N ATOM 4039 CA GLU A 424 −8.469 64.305 −12.682 1.000.00 C ATOM 4040 C GLU A 424 −8.888 63.825 −14.079 1.00 0.00 C ATOM 4041O GLU A 424 −8.233 62.953 −14.649 1.00 0.00 O ATOM 4042 CB GLU A 424−9.251 63.507 −11.629 1.00 0.00 C ATOM 4043 CG GLU A 424 −8.908 63.856−10.175 1.00 0.00 C ATOM 4044 CD GLU A 424 −7.475 63.517 −9.831 1.000.00 C ATOM 4045 OE1 GLU A 424 −7.230 62.366 −9.421 1.00 0.00 O ATOM4046 OE2 GLU A 424 −6.620 64.423 −9.823 1.00 0.00 O1− ATOM 4047 H GLU A424 −8.934 65.927 −11.497 1.00 0.00 H ATOM 4048 HA GLU A 424 −7.42364.042 −12.520 1.00 0.00 H ATOM 4049 1HB GLU A 424 −10.319 63.689−11.754 1.00 0.00 H ATOM 4050 2HB GLU A 424 −9.048 62.443 −11.754 1.000.00 H ATOM 4051 1HG GLU A 424 −9.051 64.925 −10.014 1.00 0.00 H ATOM4052 2HG GLU A 424 −9.559 63.298 −9.503 1.00 0.00 H ATOM 4053 N SER A425 −10.017 64.315 −14.591 1.00 0.00 N ATOM 4054 CA SER A 425 −10.50363.979 −15.914 1.00 0.00 C ATOM 4055 C SER A 425 −9.444 64.333 −16.9551.00 0.00 C ATOM 4056 O SER A 425 −9.004 63.502 −17.751 1.00 0.00 O ATOM4057 CB SER A 425 −11.790 64.777 −16.168 1.00 0.00 C ATOM 4058 OG SER A425 −11.685 66.090 −15.636 1.00 0.00 O ATOM 4059 H SER A 425 −10.58164.955 −14.049 1.00 0.00 H ATOM 4060 HA SER A 425 −10.722 62.912 −15.9611.00 0.00 H ATOM 4061 1HB SER A 425 −11.969 64.848 −17.241 1.00 0.00 HATOM 4062 2HB SER A 425 −12.631 64.273 −15.692 1.00 0.00 H ATOM 4063 HGSER A 425 −12.499 66.570 −15.805 1.00 0.00 H ATOM 4064 N ASP A 426−9.071 65.603 −16.951 1.00 0.00 N ATOM 4065 CA ASP A 426 −8.343 66.239−18.024 1.00 0.00 C ATOM 4066 C ASP A 426 −6.851 66.160 −17.747 1.000.00 C ATOM 4067 O ASP A 426 −6.035 66.545 −18.583 1.00 0.00 O ATOM 4068CB ASP A 426 −8.869 67.655 −18.235 1.00 0.00 C ATOM 4069 CG ASP A 426−10.282 67.553 −18.775 1.00 0.00 C ATOM 4070 OD1 ASP A 426 −10.39867.429 −20.014 1.00 0.00 O ATOM 4071 OD2 ASP A 426 −11.209 67.502−17.938 1.00 0.00 O1− ATOM 4072 H ASP A 426 −9.293 66.193 −16.162 1.000.00 H ATOM 4073 HA ASP A 426 −8.648 65.806 −18.977 1.00 0.00 H ATOM4074 1HB ASP A 426 −8.866 68.189 −17.285 1.00 0.00 H ATOM 4075 2HB ASP A426 −8.230 68.178 −18.947 1.00 0.00 H ATOM 4076 N LYS A 427 −6.48565.551 −16.618 1.00 0.00 N ATOM 4077 CA LYS A 427 −5.171 64.966 −16.4541.00 0.00 C ATOM 4078 C LYS A 427 −5.010 63.752 −17.389 1.00 0.00 C ATOM4079 O LYS A 427 −3.941 63.147 −17.413 1.00 0.00 O ATOM 4080 CB LYS A427 −4.909 64.577 −14.991 1.00 0.00 C ATOM 4081 CG LYS A 427 −4.96465.747 −13.995 1.00 0.00 C ATOM 4082 CD LYS A 427 −4.552 65.272 −12.5911.00 0.00 C ATOM 4083 CE LYS A 427 −4.792 66.348 −11.521 1.00 0.00 CATOM 4084 NZ LYS A 427 −4.477 65.863 −10.168 1.00 0.00 N1+ ATOM 4085 HLYS A 427 −7.133 65.488 −15.846 1.00 0.00 H ATOM 4086 HA LYS A 427−4.410 65.726 −16.632 1.00 0.00 H ATOM 4087 1HB LYS A 427 −5.657 63.854−14.668 1.00 0.00 H ATOM 4088 2HB LYS A 427 −3.916 64.136 −14.904 1.000.00 H ATOM 4089 1HG LYS A 427 −4.282 66.533 −14.320 1.00 0.00 H ATOM4090 2HG LYS A 427 −5.979 66.142 −13.954 1.00 0.00 H ATOM 4091 1HD LYS A427 −5.132 64.390 −12.320 1.00 0.00 H ATOM 4092 2HD LYS A 427 −3.49165.023 −12.588 1.00 0.00 H ATOM 4093 1HE LYS A 427 −4.161 67.213 −11.7271.00 0.00 H ATOM 4094 2HE LYS A 427 −5.839 66.651 −11.538 1.00 0.00 HATOM 4095 1HZ LYS A 427 −4.648 66.599 −9.497 1.00 0.00 H ATOM 4096 2HZLYS A 427 −5.061 65.068 −9.951 1.00 0.00 H ATOM 4097 3HZ LYS A 427−3.506 65.589 −10.126 1.00 0.00 H ATOM 4098 N ARG A 428 −6.045 63.378−18.156 1.00 0.00 N ATOM 4099 CA ARG A 428 −5.901 62.563 −19.353 1.000.00 C ATOM 4100 C ARG A 428 −5.848 63.480 −20.580 1.00 0.00 C ATOM 4101O ARG A 428 −4.893 63.427 −21.349 1.00 0.00 O ATOM 4102 CB ARG A 428−7.035 61.537 −19.494 1.00 0.00 C ATOM 4103 CG ARG A 428 −7.023 60.491−18.371 1.00 0.00 C ATOM 4104 CD ARG A 428 −7.880 59.279 −18.768 1.000.00 C ATOM 4105 NE ARG A 428 −7.865 58.239 −17.723 1.00 0.00 N ATOM4106 CZ ARG A 428 −8.117 56.932 −17.904 1.00 0.00 C ATOM 4107 NH1 ARG A428 −8.430 56.443 −19.103 1.00 0.00 N1+ ATOM 4108 NH2 ARG A 428 −8.03356.092 −16.883 1.00 0.00 N ATOM 4109 H ARG A 428 −6.983 63.663 −17.9131.00 0.00 H ATOM 4110 HA ARG A 428 −5.008 61.944 −19.267 1.00 0.00 HATOM 4111 1HB ARG A 428 −7.996 62.050 −19.464 1.00 0.00 H ATOM 4112 2HBARG A 428 −6.934 61.011 −20.443 1.00 0.00 H ATOM 4113 1HG ARG A 428−5.999 60.162 −18.191 1.00 0.00 H ATOM 4114 2HG ARG A 428 −7.427 60.932−17.459 1.00 0.00 H ATOM 4115 1HD ARG A 428 −8.911 59.597 −18.923 1.000.00 H ATOM 4116 2HD ARG A 428 −7.492 58.845 −19.690 1.00 0.00 H ATOM4117 HE ARG A 428 −7.641 58.587 −16.802 1.00 0.00 H ATOM 4118 1HH1 ARG A428 −8.615 55.456 −19.213 1.00 0.00 H ATOM 4119 2HH1 ARG A 428 −8.48457.058 −19.902 1.00 0.00 H ATOM 4120 1HH2 ARG A 428 −8.222 55.109−17.021 1.00 0.00 H ATOM 4121 2HH2 ARG A 428 −7.780 56.434 −15.967 1.000.00 H ATOM 4122 N SER A 429 −6.879 64.297 −20.794 1.00 0.00 N ATOM 4123CA SER A 429 −7.008 65.135 −21.976 1.00 0.00 C ATOM 4124 C SER A 429−5.747 65.967 −22.254 1.00 0.00 C ATOM 4125 O SER A 429 −5.261 66.020−23.382 1.00 0.00 O ATOM 4126 CB SER A 429 −8.229 66.041 −21.799 1.000.00 C ATOM 4127 OG SER A 429 −9.324 65.301 −21.285 1.00 0.00 O ATOM4128 H SER A 429 −7.625 64.357 −20.116 1.00 0.00 H ATOM 4129 HA SER A429 −7.247 64.514 −22.839 1.00 0.00 H ATOM 4130 1HB SER A 429 −7.98866.846 −21.104 1.00 0.00 H ATOM 4131 2HB SER A 429 −8.510 66.467 −22.7621.00 0.00 H ATOM 4132 HG SER A 429 −10.081 65.882 −21.180 1.00 0.00 HATOM 4133 N PHE A 430 −5.236 66.650 −21.230 1.00 0.00 N ATOM 4134 CA PHEA 430 −4.116 67.571 −21.357 1.00 0.00 C ATOM 4135 C PHE A 430 −2.81766.766 −21.492 1.00 0.00 C ATOM 4136 O PHE A 430 −1.821 67.237 −22.0341.00 0.00 O ATOM 4137 CB PHE A 430 −4.095 68.475 −20.111 1.00 0.00 CATOM 4138 CG PHE A 430 −3.428 69.834 −20.252 1.00 0.00 C ATOM 4139 CD1PHE A 430 −4.198 71.010 −20.143 1.00 0.00 C ATOM 4140 CD2 PHE A 430−2.040 69.957 −20.466 1.00 0.00 C ATOM 4141 CE1 PHE A 430 −3.597 72.277−20.240 1.00 0.00 C ATOM 4142 CE2 PHE A 430 −1.437 71.222 −20.573 1.000.00 C ATOM 4143 CZ PHE A 430 −2.215 72.385 −20.458 1.00 0.00 C ATOM4144 H PHE A 430 −5.627 66.541 −20.305 1.00 0.00 H ATOM 4145 HA PHE A430 −4.269 68.212 −22.225 1.00 0.00 H ATOM 4146 1HB PHE A 430 −5.11868.684 −19.796 1.00 0.00 H ATOM 4147 2HB PHE A 430 −3.562 67.972 −19.3051.00 0.00 H ATOM 4148 HD1 PHE A 430 −5.264 70.945 −19.982 1.00 0.00 HATOM 4149 HD2 PHE A 430 −1.426 69.073 −20.550 1.00 0.00 H ATOM 4150 HE1PHE A 430 −4.200 73.169 −20.148 1.00 0.00 H ATOM 4151 HE2 PHE A 430−0.373 71.300 −20.744 1.00 0.00 H ATOM 4152 HZ PHE A 430 −1.754 73.359−20.536 1.00 0.00 H ATOM 4153 N LEU A 431 −2.812 65.547 −20.954 1.000.00 N ATOM 4154 CA LEU A 431 −1.630 64.705 −20.869 1.00 0.00 C ATOM4155 C LEU A 431 −1.194 64.244 −22.265 1.00 0.00 C ATOM 4156 O LEU A 431−0.060 63.801 −22.444 1.00 0.00 O ATOM 4157 CB LEU A 431 −1.951 63.546−19.909 1.00 0.00 C ATOM 4158 CG LEU A 431 −0.852 62.510 −19.653 1.000.00 C ATOM 4159 CD1 LEU A 431 0.341 63.123 −18.923 1.00 0.00 C ATOM4160 CD2 LEU A 431 −1.409 61.370 −18.792 1.00 0.00 C ATOM 4161 H LEU A431 −3.664 65.159 −20.576 1.00 0.00 H ATOM 4162 HA LEU A 431 −0.84265.238 −20.338 1.00 0.00 H ATOM 4163 1HB LEU A 431 −2.201 63.947 −18.9271.00 0.00 H ATOM 4164 2HB LEU A 431 −2.797 62.977 −20.295 1.00 0.00 HATOM 4165 HG LEU A 431 −0.502 62.107 −20.604 1.00 0.00 H ATOM 4166 1HD1LEU A 431 1.100 62.358 −18.759 1.00 0.00 H ATOM 4167 2HD1 LEU A 4310.762 63.928 −19.526 1.00 0.00 H ATOM 4168 3HD1 LEU A 431 0.014 63.522−17.963 1.00 0.00 H ATOM 4169 1HD2 LEU A 431 −0.626 60.634 −18.611 1.000.00 H ATOM 4170 2HD2 LEU A 431 −1.757 61.771 −17.840 1.00 0.00 H ATOM4171 3HD2 LEU A 431 −2.241 60.895 −19.311 1.00 0.00 H ATOM 4172 N LEU A432 −2.092 64.336 −23.248 1.00 0.00 N ATOM 4173 CA LEU A 432 −1.82263.954 −24.622 1.00 0.00 C ATOM 4174 C LEU A 432 −0.555 64.632 −25.1491.00 0.00 C ATOM 4175 O LEU A 432 0.349 63.940 −25.620 1.00 0.00 O ATOM4176 CB LEU A 432 −3.027 64.266 −25.521 1.00 0.00 C ATOM 4177 CG LEU A432 −4.257 63.385 −25.238 1.00 0.00 C ATOM 4178 CD1 LEU A 432 −5.44463.902 −26.060 1.00 0.00 C ATOM 4179 CD2 LEU A 432 −4.009 61.916 −25.6101.00 0.00 C ATOM 4180 H LEU A 432 −3.018 64.689 −23.054 1.00 0.00 H ATOM4181 HA LEU A 432 −1.757 62.868 −24.691 1.00 0.00 H ATOM 4182 1HB LEU A432 −3.331 65.302 −25.374 1.00 0.00 H ATOM 4183 2HB LEU A 432 −2.75364.113 −26.565 1.00 0.00 H ATOM 4184 HG LEU A 432 −4.499 63.427 −24.1761.00 0.00 H ATOM 4185 1HD1 LEU A 432 −6.319 63.283 −25.865 1.00 0.00 HATOM 4186 2HD1 LEU A 432 −5.659 64.933 −25.780 1.00 0.00 H ATOM 41873HD1 LEU A 432 −5.198 63.859 −27.121 1.00 0.00 H ATOM 4188 1HD2 LEU A432 −4.902 61.330 −25.395 1.00 0.00 H ATOM 4189 2HD2 LEU A 432 −3.77661.844 −26.672 1.00 0.00 H ATOM 4190 3HD2 LEU A 432 −3.172 61.530−25.028 1.00 0.00 H ATOM 4191 N ASP A 433 −0.487 65.966 −25.115 1.000.00 N ATOM 4192 CA ASP A 433 0.691 66.680 −25.604 1.00 0.00 C ATOM 4193C ASP A 433 1.906 66.236 −24.800 1.00 0.00 C ATOM 4194 O ASP A 433 2.93365.840 −25.350 1.00 0.00 O ATOM 4195 CB ASP A 433 0.541 68.198 −25.4821.00 0.00 C ATOM 4196 CG ASP A 433 1.872 68.860 −25.824 1.00 0.00 C ATOM4197 OD1 ASP A 433 2.156 68.973 −27.035 1.00 0.00 O ATOM 4198 OD2 ASP A433 2.604 69.205 −24.872 1.00 0.00 O1− ATOM 4199 H ASP A 433 −1.25966.502 −24.746 1.00 0.00 H ATOM 4200 HA ASP A 433 0.836 66.462 −26.6621.00 0.00 H ATOM 4201 1HB ASP A 433 −0.228 68.544 −26.172 1.00 0.00 HATOM 4202 2HB ASP A 433 0.255 68.454 −24.462 1.00 0.00 H ATOM 4203 N LEUA 434 1.760 66.290 −23.479 1.00 0.00 N ATOM 4204 CA LEU A 434 2.86766.138 −22.559 1.00 0.00 C ATOM 4205 C LEU A 434 3.579 64.794 −22.7601.00 0.00 C ATOM 4206 O LEU A 434 4.769 64.672 −22.452 1.00 0.00 O ATOM4207 CB LEU A 434 2.371 66.285 −21.113 1.00 0.00 C ATOM 4208 CG LEU A434 1.598 67.580 −20.802 1.00 0.00 C ATOM 4209 CD1 LEU A 434 1.27567.611 −19.305 1.00 0.00 C ATOM 4210 CD2 LEU A 434 2.358 68.863 −21.1591.00 0.00 C ATOM 4211 H LEU A 434 0.845 66.442 −23.078 1.00 0.00 H ATOM4212 HA LEU A 434 3.558 66.972 −22.680 1.00 0.00 H ATOM 4213 1HB LEU A434 1.698 65.462 −20.874 1.00 0.00 H ATOM 4214 2HB LEU A 434 3.22366.266 −20.433 1.00 0.00 H ATOM 4215 HG LEU A 434 0.683 67.609 −21.3941.00 0.00 H ATOM 4216 1HD1 LEU A 434 0.728 68.524 −19.069 1.00 0.00 HATOM 4217 2HD1 LEU A 434 0.666 66.745 −19.046 1.00 0.00 H ATOM 4218 3HD1LEU A 434 2.203 67.587 −18.732 1.00 0.00 H ATOM 4219 1HD2 LEU A 4341.746 69.729 −20.909 1.00 0.00 H ATOM 4220 2HD2 LEU A 434 3.290 68.902−20.596 1.00 0.00 H ATOM 4221 3HD2 LEU A 434 2.579 68.869 −22.226 1.000.00 H ATOM 4222 N LEU A 435 2.849 63.788 −23.254 1.00 0.00 N ATOM 4223CA LEU A 435 3.371 62.470 −23.567 1.00 0.00 C ATOM 4224 C LEU A 4353.720 62.343 −25.047 1.00 0.00 C ATOM 4225 O LEU A 435 4.697 61.673−25.378 1.00 0.00 O ATOM 4226 CB LEU A 435 2.366 61.384 −23.187 1.000.00 C ATOM 4227 CG LEU A 435 2.093 61.305 −21.681 1.00 0.00 C ATOM 4228CD1 LEU A 435 1.127 60.148 −21.450 1.00 0.00 C ATOM 4229 CD2 LEU A 4353.354 61.070 −20.848 1.00 0.00 C ATOM 4230 H LEU A 435 1.864 63.919−23.433 1.00 0.00 H ATOM 4231 HA LEU A 435 4.252 62.273 −22.956 1.000.00 H ATOM 4232 1HB LEU A 435 1.415 61.581 −23.682 1.00 0.00 H ATOM4233 2HB LEU A 435 2.745 60.412 −23.502 1.00 0.00 H ATOM 4234 HG LEU A435 1.656 62.245 −21.340 1.00 0.00 H ATOM 4235 1HD1 LEU A 435 0.90960.062 −20.386 1.00 0.00 H ATOM 4236 2HD1 LEU A 435 0.201 60.331 −21.9961.00 0.00 H ATOM 4237 3HD1 LEU A 435 1.579 59.221 −21.804 1.00 0.00 HATOM 4238 1HD2 LEU A 435 3.090 61.025 −19.791 1.00 0.00 H ATOM 4239 2HD2LEU A 435 3.818 60.130 −21.147 1.00 0.00 H ATOM 4240 3HD2 LEU A 4354.056 61.889 −21.011 1.00 0.00 H ATOM 4241 N ASN A 436 2.972 62.970−25.954 1.00 0.00 N ATOM 4242 CA ASN A 436 3.369 63.012 −27.362 1.000.00 C ATOM 4243 C ASN A 436 4.712 63.733 −27.484 1.00 0.00 C ATOM 4244O ASN A 436 5.469 63.523 −28.430 1.00 0.00 O ATOM 4245 CB ASN A 4362.304 63.684 −28.236 1.00 0.00 C ATOM 4246 CG ASN A 436 1.272 62.670−28.711 1.00 0.00 C ATOM 4247 ND2 ASN A 436 0.194 62.488 −27.962 1.000.00 N ATOM 4248 OD1 ASN A 436 1.464 62.018 −29.732 1.00 0.00 O ATOM4249 H ASN A 436 2.116 63.426 −25.674 1.00 0.00 H ATOM 4250 HA ASN A 4363.409 61.998 −27.759 1.00 0.00 H ATOM 4251 1HB ASN A 436 1.796 64.457−27.660 1.00 0.00 H ATOM 4252 2HB ASN A 436 2.780 64.134 −29.107 1.000.00 H ATOM 4253 1HD2 ASN A 436 −0.512 61.823 −28.246 1.00 0.00 H ATOM4254 2HD2 ASN A 436 0.078 63.012 −27.107 1.00 0.00 H ATOM 4255 N ALA A437 5.038 64.556 −26.491 1.00 0.00 N ATOM 4256 CA ALA A 437 6.305 65.234−26.371 1.00 0.00 C ATOM 4257 C ALA A 437 7.431 64.266 −25.982 1.00 0.00C ATOM 4258 O ALA A 437 8.570 64.712 −25.811 1.00 0.00 O ATOM 4259 CBALA A 437 6.175 66.378 −25.360 1.00 0.00 C ATOM 4260 H ALA A 437 4.37564.743 −25.751 1.00 0.00 H ATOM 4261 HA ALA A 437 6.531 65.751 −27.3031.00 0.00 H ATOM 4262 1HB ALA A 437 7.131 66.892 −25.267 1.00 0.00 HATOM 4263 2HB ALA A 437 5.416 67.082 −25.703 1.00 0.00 H ATOM 4264 3HBALA A 437 5.884 65.975 −24.390 1.00 0.00 H ATOM 4265 N THR A 438 7.16262.963 −25.855 1.00 0.00 N ATOM 4266 CA THR A 438 8.188 61.939 −25.7271.00 0.00 C ATOM 4267 C THR A 438 8.827 61.725 −27.105 1.00 0.00 C ATOM4268 O THR A 438 8.636 60.713 −27.774 1.00 0.00 O ATOM 4269 CB THR A 4387.588 60.659 −25.124 1.00 0.00 C ATOM 4270 CG2 THR A 438 8.672 59.665−24.706 1.00 0.00 C ATOM 4271 OG1 THR A 438 6.847 60.991 −23.966 1.000.00 O ATOM 4272 H THR A 438 6.204 62.644 −25.844 1.00 0.00 H ATOM 4273HA THR A 438 8.898 62.230 −24.952 1.00 0.00 H ATOM 4274 HB THR A 4386.964 60.164 −25.868 1.00 0.00 H ATOM 4275 1HG2 THR A 438 8.207 58.774−24.285 1.00 0.00 H ATOM 4276 2HG2 THR A 438 9.266 59.387 −25.576 1.000.00 H ATOM 4277 3HG2 THR A 438 9.318 60.125 −23.958 1.00 0.00 H ATOM4278 HG1 THR A 438 6.471 60.194 −23.586 1.00 0.00 H ATOM 4279 N GLY A439 9.619 62.710 −27.509 1.00 0.00 N ATOM 4280 CA GLY A 439 10.30962.808 −28.776 1.00 0.00 C ATOM 4281 C GLY A 439 11.101 64.111 −28.6881.00 0.00 C ATOM 4282 O GLY A 439 11.209 64.674 −27.600 1.00 0.00 O ATOM4283 H GLY A 439 9.791 63.500 −26.904 1.00 0.00 H ATOM 4284 1HA GLY A439 10.963 61.946 −28.901 1.00 0.00 H ATOM 4285 2HA GLY A 439 9.58162.832 −29.586 1.00 0.00 H ATOM 4286 N LYS A 440 11.635 64.635 −29.7911.00 0.00 N ATOM 4287 CA LYS A 440 12.697 65.636 −29.725 1.00 0.00 CATOM 4288 C LYS A 440 13.908 64.908 −29.120 1.00 0.00 C ATOM 4289 O LYSA 440 14.251 63.834 −29.606 1.00 0.00 O ATOM 4290 CB LYS A 440 12.27266.917 −28.958 1.00 0.00 C ATOM 4291 CG LYS A 440 10.885 67.469 −29.3421.00 0.00 C ATOM 4292 CD LYS A 440 10.365 68.490 −28.308 1.00 0.00 CATOM 4293 CE LYS A 440 9.430 67.879 −27.244 1.00 0.00 C ATOM 4294 NZ LYSA 440 10.053 66.802 −26.445 1.00 0.00 N1+ ATOM 4295 H LYS A 440 11.30764.340 −30.700 1.00 0.00 H ATOM 4296 HA LYS A 440 12.847 66.073 −30.7121.00 0.00 H ATOM 4297 1HB LYS A 440 12.241 66.707 −27.889 1.00 0.00 HATOM 4298 2HB LYS A 440 12.991 67.712 −29.151 1.00 0.00 H ATOM 4299 1HGLYS A 440 10.947 67.966 −30.310 1.00 0.00 H ATOM 4300 2HG LYS A 44010.170 66.648 −29.400 1.00 0.00 H ATOM 4301 1HD LYS A 440 11.208 68.935−27.779 1.00 0.00 H ATOM 4302 2HD LYS A 440 9.804 69.272 −28.819 1.000.00 H ATOM 4303 1HE LYS A 440 9.115 68.655 −26.547 1.00 0.00 H ATOM4304 2HE LYS A 440 8.554 67.451 −27.732 1.00 0.00 H ATOM 4305 1HZ LYS A440 9.386 66.452 −25.773 1.00 0.00 H ATOM 4306 2HZ LYS A 440 10.34066.052 −27.057 1.00 0.00 H ATOM 4307 3HZ LYS A 440 10.860 67.167 −25.9591.00 0.00 H ATOM 4308 N ASP A 441 14.483 65.421 −28.031 1.00 0.00 N ATOM4309 CA ASP A 441 15.262 64.628 −27.093 1.00 0.00 C ATOM 4310 C ASP A441 14.521 64.753 −25.762 1.00 0.00 C ATOM 4311 O ASP A 441 14.61865.778 −25.087 1.00 0.00 O ATOM 4312 CB ASP A 441 16.688 65.179 −26.9741.00 0.00 C ATOM 4313 CG ASP A 441 17.401 64.563 −25.784 1.00 0.00 CATOM 4314 OD1 ASP A 441 17.145 63.377 −25.479 1.00 0.00 O ATOM 4315 OD2ASP A 441 18.159 65.280 −25.093 1.00 0.00 O1− ATOM 4316 H ASP A 44114.387 66.406 −27.826 1.00 0.00 H ATOM 4317 HA ASP A 441 15.293 63.592−27.431 1.00 0.00 H ATOM 4318 1HB ASP A 441 17.246 64.944 −27.880 1.000.00 H ATOM 4319 2HB ASP A 441 16.650 66.260 −26.842 1.00 0.00 H ATOM4320 N SER A 442 13.718 63.755 −25.405 1.00 0.00 N ATOM 4321 CA SER A442 12.900 63.753 −24.206 1.00 0.00 C ATOM 4322 C SER A 442 12.49662.310 −23.892 1.00 0.00 C ATOM 4323 O SER A 442 12.218 61.535 −24.8041.00 0.00 O ATOM 4324 CB SER A 442 11.648 64.628 −24.388 1.00 0.00 CATOM 4325 OG SER A 442 11.959 65.952 −24.816 1.00 0.00 O ATOM 4326 H SERA 442 13.649 62.929 −25.983 1.00 0.00 H ATOM 4327 HA SER A 442 13.46364.190 −23.381 1.00 0.00 H ATOM 4328 1HB SER A 442 10.996 64.179 −25.1381.00 0.00 H ATOM 4329 2HB SER A 442 11.114 64.701 −23.441 1.00 0.00 HATOM 4330 HG SER A 442 11.147 66.455 −24.915 1.00 0.00 H ATOM 4331 N LEUA 443 12.456 61.971 −22.607 1.00 0.00 N ATOM 4332 CA LEU A 443 11.98160.706 −22.064 1.00 0.00 C ATOM 4333 C LEU A 443 11.259 61.098 −20.7781.00 0.00 C ATOM 4334 O LEU A 443 11.648 62.100 −20.171 1.00 0.00 O ATOM4335 CB LEU A 443 13.158 59.771 −21.750 1.00 0.00 C ATOM 4336 CG LEU A443 13.902 59.244 −22.988 1.00 0.00 C ATOM 4337 CD1 LEU A 443 15.16358.501 −22.531 1.00 0.00 C ATOM 4338 CD2 LEU A 443 13.029 58.294 −23.8181.00 0.00 C ATOM 4339 H LEU A 443 12.776 62.620 −21.903 1.00 0.00 H ATOM4340 HA LEU A 443 11.291 60.244 −22.770 1.00 0.00 H ATOM 4341 1HB LEU A443 13.891 60.300 −21.141 1.00 0.00 H ATOM 4342 2HB LEU A 443 12.79558.899 −21.204 1.00 0.00 H ATOM 4343 HG LEU A 443 14.167 60.080 −23.6351.00 0.00 H ATOM 4344 1HD1 LEU A 443 15.698 58.124 −23.403 1.00 0.00 HATOM 4345 2HD1 LEU A 443 15.808 59.184 −21.978 1.00 0.00 H ATOM 43463HD1 LEU A 443 14.882 57.667 −21.889 1.00 0.00 H ATOM 4347 1HD2 LEU A443 13.593 57.945 −24.683 1.00 0.00 H ATOM 4348 2HD2 LEU A 443 12.73857.440 −23.206 1.00 0.00 H ATOM 4349 3HD2 LEU A 443 12.136 58.821−24.155 1.00 0.00 H ATOM 4350 N THR A 444 10.223 60.361 −20.384 1.000.00 N ATOM 4351 CA THR A 444 9.065 60.983 −19.757 1.00 0.00 C ATOM 4352C THR A 444 8.552 60.149 −18.575 1.00 0.00 C ATOM 4353 O THR A 444 8.59558.921 −18.621 1.00 0.00 O ATOM 4354 CB THR A 444 8.005 61.135 −20.8591.00 0.00 C ATOM 4355 CG2 THR A 444 6.762 61.894 −20.391 1.00 0.00 CATOM 4356 OG1 THR A 444 8.572 61.817 −21.966 1.00 0.00 O ATOM 4357 H THRA 444 10.235 59.360 −20.518 1.00 0.00 H ATOM 4358 HA THR A 444 9.32661.989 −19.428 1.00 0.00 H ATOM 4359 HB THR A 444 7.703 60.149 −21.2121.00 0.00 H ATOM 4360 1HG2 THR A 444 6.050 61.969 −21.213 1.00 0.00 HATOM 4361 2HG2 THR A 444 6.301 61.361 −19.559 1.00 0.00 H ATOM 4362 3HG2THR A 444 7.048 62.895 −20.066 1.00 0.00 H ATOM 4363 HG1 THR A 444 7.91161.914 −22.656 1.00 0.00 H ATOM 4364 N LEU A 445 8.060 60.800 −17.5181.00 0.00 N ATOM 4365 CA LEU A 445 7.563 60.155 −16.309 1.00 0.00 C ATOM4366 C LEU A 445 6.350 60.928 −15.797 1.00 0.00 C ATOM 4367 O LEU A 4456.403 62.152 −15.703 1.00 0.00 O ATOM 4368 CB LEU A 445 8.679 60.166−15.251 1.00 0.00 C ATOM 4369 CG LEU A 445 8.238 59.721 −13.843 1.000.00 C ATOM 4370 CD1 LEU A 445 7.713 58.285 −13.833 1.00 0.00 C ATOM4371 CD2 LEU A 445 9.432 59.781 −12.889 1.00 0.00 C ATOM 4372 H LEU A445 8.015 61.809 −17.523 1.00 0.00 H ATOM 4373 HA LEU A 445 7.273 59.129−16.538 1.00 0.00 H ATOM 4374 1HB LEU A 445 9.478 59.492 −15.558 1.000.00 H ATOM 4375 2HB LEU A 445 9.075 61.177 −15.151 1.00 0.00 H ATOM4376 HG LEU A 445 7.435 60.368 −13.491 1.00 0.00 H ATOM 4377 1HD1 LEU A445 7.414 58.014 −12.820 1.00 0.00 H ATOM 4378 2HD1 LEU A 445 6.85358.208 −14.498 1.00 0.00 H ATOM 4379 3HD1 LEU A 445 8.497 57.609 −14.1731.00 0.00 H ATOM 4380 1HD2 LEU A 445 9.119 59.466 −11.894 1.00 0.00 HATOM 4381 2HD2 LEU A 445 10.219 59.119 −13.248 1.00 0.00 H ATOM 43823HD2 LEU A 445 9.810 60.803 −12.844 1.00 0.00 H ATOM 4383 N VAL A 4465.290 60.221 −15.409 1.00 0.00 N ATOM 4384 CA VAL A 446 4.163 60.798−14.699 1.00 0.00 C ATOM 4385 C VAL A 446 4.340 60.480 −13.208 1.00 0.00C ATOM 4386 O VAL A 446 4.668 59.346 −12.850 1.00 0.00 O ATOM 4387 CBVAL A 446 2.839 60.245 −15.253 1.00 0.00 C ATOM 4388 CG1 VAL A 446 1.64560.969 −14.618 1.00 0.00 C ATOM 4389 CG2 VAL A 446 2.755 60.392 −16.7791.00 0.00 C ATOM 4390 H VAL A 446 5.244 59.232 −15.606 1.00 0.00 H ATOM4391 HA VAL A 446 4.118 61.869 −14.895 1.00 0.00 H ATOM 4392 HB VAL A446 2.779 59.176 −15.053 1.00 0.00 H ATOM 4393 1HG1 VAL A 446 0.71760.565 −15.023 1.00 0.00 H ATOM 4394 2HG1 VAL A 446 1.663 60.824 −13.5381.00 0.00 H ATOM 4395 3HG1 VAL A 446 1.704 62.034 −14.842 1.00 0.00 HATOM 4396 1HG2 VAL A 446 1.805 59.990 −17.132 1.00 0.00 H ATOM 4397 2HG2VAL A 446 2.825 61.445 −17.048 1.00 0.00 H ATOM 4398 3HG2 VAL A 4463.575 59.843 −17.243 1.00 0.00 H ATOM 4399 N PHE A 447 4.123 61.470−12.344 1.00 0.00 N ATOM 4400 CA PHE A 447 4.295 61.357 −10.901 1.000.00 C ATOM 4401 C PHE A 447 2.914 61.436 −10.252 1.00 0.00 C ATOM 4402O PHE A 447 2.200 62.413 −10.473 1.00 0.00 O ATOM 4403 CB PHE A 4475.188 62.506 −10.397 1.00 0.00 C ATOM 4404 CG PHE A 447 6.470 62.065−9.721 1.00 0.00 C ATOM 4405 CD1 PHE A 447 6.471 61.706 −8.360 1.00 0.00C ATOM 4406 CD2 PHE A 447 7.682 62.020 −10.437 1.00 0.00 C ATOM 4407 CE1PHE A 447 7.665 61.336 −7.718 1.00 0.00 C ATOM 4408 CE2 PHE A 447 8.87761.639 −9.802 1.00 0.00 C ATOM 4409 CZ PHE A 447 8.870 61.296 −8.4401.00 0.00 C ATOM 4410 H PHE A 447 3.817 62.373 −12.677 1.00 0.00 H ATOM4411 HA PHE A 447 4.770 60.405 −10.665 1.00 0.00 H ATOM 4412 1HB PHE A447 5.477 63.138 −11.236 1.00 0.00 H ATOM 4413 2HB PHE A 447 4.63863.100 −9.667 1.00 0.00 H ATOM 4414 HD1 PHE A 447 5.547 61.713 −7.8001.00 0.00 H ATOM 4415 HD2 PHE A 447 7.700 62.281 −11.485 1.00 0.00 HATOM 4416 HE1 PHE A 447 7.657 61.083 −6.668 1.00 0.00 H ATOM 4417 HE2PHE A 447 9.800 61.610 −10.362 1.00 0.00 H ATOM 4418 HZ PHE A 447 9.78561.002 −7.948 1.00 0.00 H ATOM 4419 N VAL A 448 2.562 60.443 −9.439 1.000.00 N ATOM 4420 CA VAL A 448 1.281 60.345 −8.748 1.00 0.00 C ATOM 4421C VAL A 448 1.549 60.052 −7.266 1.00 0.00 C ATOM 4422 O VAL A 448 2.68759.784 −6.874 1.00 0.00 O ATOM 4423 CB VAL A 448 0.420 59.217 −9.3741.00 0.00 C ATOM 4424 CG1 VAL A 448 −0.268 59.650 −10.667 1.00 0.00 CATOM 4425 CG2 VAL A 448 1.202 57.934 −9.670 1.00 0.00 C ATOM 4426 H VALA 448 3.204 59.683 −9.263 1.00 0.00 H ATOM 4427 HA VAL A 448 0.73461.281 −8.862 1.00 0.00 H ATOM 4428 HB VAL A 448 −0.321 58.880 −8.6481.00 0.00 H ATOM 4429 1HG1 VAL A 448 −0.857 58.821 −11.061 1.00 0.00 HATOM 4430 2HG1 VAL A 448 −0.924 60.496 −10.465 1.00 0.00 H ATOM 44313HG1 VAL A 448 0.484 59.940 −11.400 1.00 0.00 H ATOM 4432 1HG2 VAL A 4480.532 57.192 −10.106 1.00 0.00 H ATOM 4433 2HG2 VAL A 448 2.007 58.152−10.372 1.00 0.00 H ATOM 4434 3HG2 VAL A 448 1.623 57.542 −8.744 1.000.00 H ATOM 4435 N GLU A 449 0.492 60.018 −6.459 1.00 0.00 N ATOM 4436CA GLU A 449 0.311 59.045 −5.392 1.00 0.00 C ATOM 4437 C GLU A 449−1.149 58.545 −5.416 1.00 0.00 C ATOM 4438 O GLU A 449 −1.543 57.717−4.595 1.00 0.00 O ATOM 4439 CB GLU A 449 0.749 59.636 −4.039 1.00 0.00C ATOM 4440 CG GLU A 449 0.873 58.614 −2.889 1.00 0.00 C ATOM 4441 CDGLU A 449 1.811 57.463 −3.213 1.00 0.00 C ATOM 4442 OE1 GLU A 449 2.92157.746 −3.702 1.00 0.00 O ATOM 4443 OE2 GLU A 449 1.423 56.294 −2.9941.00 0.00 O1− ATOM 4444 H GLU A 449 −0.248 60.697 −6.567 1.00 0.00 HATOM 4445 HA GLU A 449 1.061 58.260 −5.484 1.00 0.00 H ATOM 4446 1HB GLUA 449 1.727 60.105 −4.146 1.00 0.00 H ATOM 4447 2HB GLU A 449 0.02260.382 −3.716 1.00 0.00 H ATOM 4448 1HG GLU A 449 1.258 59.112 −1.9991.00 0.00 H ATOM 4449 2HG GLU A 449 −0.107 58.189 −2.672 1.00 0.00 HATOM 4450 N THR A 450 −1.978 59.007 −6.359 1.00 0.00 N ATOM 4451 CA THRA 450 −3.322 58.492 −6.533 1.00 0.00 C ATOM 4452 C THR A 450 −3.25956.972 −6.730 1.00 0.00 C ATOM 4453 O THR A 450 −2.750 56.472 −7.7341.00 0.00 O ATOM 4454 CB THR A 450 −4.009 59.189 −7.720 1.00 0.00 C ATOM4455 CG2 THR A 450 −4.771 60.427 −7.257 1.00 0.00 C ATOM 4456 OG1 THR A450 −3.077 59.569 −8.713 1.00 0.00 O ATOM 4457 H THR A 450 −1.674 59.742−6.982 1.00 0.00 H ATOM 4458 HA THR A 450 −3.931 58.767 −5.672 1.00 0.00H ATOM 4459 HB THR A 450 −4.689 58.491 −8.207 1.00 0.00 H ATOM 4460 1HG2THR A 450 −5.248 60.902 −8.114 1.00 0.00 H ATOM 4461 2HG2 THR A 450−5.532 60.136 −6.533 1.00 0.00 H ATOM 4462 3HG2 THR A 450 −4.078 61.129−6.793 1.00 0.00 H ATOM 4463 HG1 THR A 450 −3.537 60.000 −9.437 1.000.00 H ATOM 4464 N LYS A 451 −3.785 56.208 −5.771 1.00 0.00 N ATOM 4465CA LYS A 451 −3.362 54.828 −5.607 1.00 0.00 C ATOM 4466 C LYS A 451−3.864 53.919 −6.730 1.00 0.00 C ATOM 4467 O LYS A 451 −3.424 52.775−6.829 1.00 0.00 O ATOM 4468 CB LYS A 451 −3.783 54.309 −4.219 1.00 0.00C ATOM 4469 CG LYS A 451 −3.128 55.071 −3.049 1.00 0.00 C ATOM 4470 CDLYS A 451 −1.804 54.467 −2.552 1.00 0.00 C ATOM 4471 CE LYS A 451 −0.77754.253 −3.671 1.00 0.00 C ATOM 4472 NZ LYS A 451 0.533 53.852 −3.1461.00 0.00 N1+ ATOM 4473 H LYS A 451 −4.484 56.589 −5.149 1.00 0.00 HATOM 4474 HA LYS A 451 −2.278 54.789 −5.500 1.00 0.00 H ATOM 4475 1HBLYS A 451 −4.863 54.407 −4.107 1.00 0.00 H ATOM 4476 2HB LYS A 451−3.501 53.261 −4.122 1.00 0.00 H ATOM 4477 1HG LYS A 451 −2.913 56.094−3.356 1.00 0.00 H ATOM 4478 2HG LYS A 451 −3.808 55.083 −2.197 1.000.00 H ATOM 4479 1HD LYS A 451 −1.353 55.133 −1.817 1.00 0.00 H ATOM4480 2HD LYS A 451 −1.995 53.497 −2.094 1.00 0.00 H ATOM 4481 1HE LYS A451 −1.128 53.469 −4.342 1.00 0.00 H ATOM 4482 2HE LYS A 451 −0.65055.179 −4.230 1.00 0.00 H ATOM 4483 1HZ LYS A 451 1.178 53.722 −3.9131.00 0.00 H ATOM 4484 2HZ LYS A 451 0.884 54.571 −2.530 1.00 0.00 H ATOM4485 3HZ LYS A 451 0.441 52.986 −2.634 1.00 0.00 H ATOM 4486 N LYS A 452−4.782 54.405 −7.568 1.00 0.00 N ATOM 4487 CA LYS A 452 −5.131 53.768−8.826 1.00 0.00 C ATOM 4488 C LYS A 452 −5.291 54.822 −9.924 1.00 0.00C ATOM 4489 O LYS A 452 −5.910 54.556 −10.949 1.00 0.00 O ATOM 4490 CBLYS A 452 −6.375 52.865 −8.663 1.00 0.00 C ATOM 4491 CG LYS A 452 −6.14651.618 −7.783 1.00 0.00 C ATOM 4492 CD LYS A 452 −5.234 50.608 −8.5011.00 0.00 C ATOM 4493 CE LYS A 452 −4.471 49.642 −7.584 1.00 0.00 C ATOM4494 NZ LYS A 452 −3.472 48.879 −8.363 1.00 0.00 N1+ ATOM 4495 H LYS A452 −5.273 55.257 −7.339 1.00 0.00 H ATOM 4496 HA LYS A 452 −4.40052.993 −9.056 1.00 0.00 H ATOM 4497 1HB LYS A 452 −7.180 53.436 −8.2011.00 0.00 H ATOM 4498 2HB LYS A 452 −6.696 52.509 −9.641 1.00 0.00 HATOM 4499 1HG LYS A 452 −5.674 51.915 −6.846 1.00 0.00 H ATOM 4500 2HGLYS A 452 −7.103 51.141 −7.572 1.00 0.00 H ATOM 4501 1HD LYS A 452−5.832 49.990 −9.170 1.00 0.00 H ATOM 4502 2HD LYS A 452 −4.481 51.145−9.078 1.00 0.00 H ATOM 4503 1HE LYS A 452 −3.958 50.208 −6.806 1.000.00 H ATOM 4504 2HE LYS A 452 −5.172 48.946 −7.125 1.00 0.00 H ATOM4505 1HZ LYS A 452 −2.977 48.247 −7.749 1.00 0.00 H ATOM 4506 2HZ LYS A452 −3.940 48.349 −9.084 1.00 0.00 H ATOM 4507 3HZ LYS A 452 −2.81649.518 −8.788 1.00 0.00 H ATOM 4508 N GLY A 453 −4.649 55.981 −9.7441.00 0.00 N ATOM 4509 CA GLY A 453 −4.277 56.846 −10.861 1.00 0.00 CATOM 4510 C GLY A 453 −3.001 56.285 −11.500 1.00 0.00 C ATOM 4511 O GLYA 453 −2.503 56.793 −12.497 1.00 0.00 O ATOM 4512 H GLY A 453 −4.40656.285 −8.812 1.00 0.00 H ATOM 4513 1HA GLY A 453 −5.084 56.863 −11.5931.00 0.00 H ATOM 4514 2HA GLY A 453 −4.098 57.857 −10.495 1.00 0.00 HATOM 4515 N ALA A 454 −2.468 55.217 −10.901 1.00 0.00 N ATOM 4516 CA ALAA 454 −1.509 54.327 −11.511 1.00 0.00 C ATOM 4517 C ALA A 454 −2.25353.488 −12.557 1.00 0.00 C ATOM 4518 O ALA A 454 −2.229 53.813 −13.7411.00 0.00 O ATOM 4519 CB ALA A 454 −0.853 53.498 −10.401 1.00 0.00 CATOM 4520 H ALA A 454 −2.731 54.986 −9.954 1.00 0.00 H ATOM 4521 HA ALAA 454 −0.688 54.908 −11.930 1.00 0.00 H ATOM 4522 1HB ALA A 454 −0.12352.817 −10.838 1.00 0.00 H ATOM 4523 2HB ALA A 454 −0.351 54.164 −9.6981.00 0.00 H ATOM 4524 3HB ALA A 454 −1.616 52.924 −9.875 1.00 0.00 HATOM 4525 N ASP A 455 −2.925 52.421 −12.115 1.00 0.00 N ATOM 4526 CA ASPA 455 −3.662 51.492 −12.959 1.00 0.00 C ATOM 4527 C ASP A 455 −4.55652.236 −13.952 1.00 0.00 C ATOM 4528 O ASP A 455 −4.500 51.978 −15.1531.00 0.00 O ATOM 4529 CB ASP A 455 −4.538 50.562 −12.105 1.00 0.00 CATOM 4530 CG ASP A 455 −3.776 49.668 −11.148 1.00 0.00 C ATOM 4531 OD1ASP A 455 −2.746 50.106 −10.587 1.00 0.00 O ATOM 4532 OD2 ASP A 455−4.286 48.583 −10.803 1.00 0.00 O1− ATOM 4533 H ASP A 455 −2.945 52.210−11.128 1.00 0.00 H ATOM 4534 HA ASP A 455 −2.960 50.862 −13.506 1.000.00 H ATOM 4535 1HB ASP A 455 −5.219 51.159 −11.499 1.00 0.00 H ATOM4536 2HB ASP A 455 −5.113 49.904 −12.756 1.00 0.00 H ATOM 4537 N SER A456 −5.399 53.152 −13.463 1.00 0.00 N ATOM 4538 CA SER A 456 −6.35753.853 −14.305 1.00 0.00 C ATOM 4539 C SER A 456 −5.667 55.038 −14.9891.00 0.00 C ATOM 4540 O SER A 456 −6.150 56.172 −14.963 1.00 0.00 O ATOM4541 CB SER A 456 −7.593 54.271 −13.492 1.00 0.00 C ATOM 4542 OG SER A456 −8.716 54.478 −14.336 1.00 0.00 O ATOM 4543 H SER A 456 −5.38553.376 −12.478 1.00 0.00 H ATOM 4544 HA SER A 456 −6.809 53.150 −15.0041.00 0.00 H ATOM 4545 1HB SER A 456 −7.838 53.488 −12.773 1.00 0.00 HATOM 4546 2HB SER A 456 −7.382 55.199 −12.960 1.00 0.00 H ATOM 4547 HGSER A 456 −9.473 54.737 −13.805 1.00 0.00 H ATOM 4548 N LEU A 457 −4.56354.744 −15.663 1.00 0.00 N ATOM 4549 CA LEU A 457 −3.757 55.662 −16.4391.00 0.00 C ATOM 4550 C LEU A 457 −2.752 54.798 −17.192 1.00 0.00 C ATOM4551 O LEU A 457 −2.489 55.031 −18.367 1.00 0.00 O ATOM 4552 CB LEU A457 −3.066 56.711 −15.554 1.00 0.00 C ATOM 4553 CG LEU A 457 −2.55157.921 −16.354 1.00 0.00 C ATOM 4554 CD1 LEU A 457 −3.704 58.805 −16.8511.00 0.00 C ATOM 4555 CD2 LEU A 457 −1.645 58.771 −15.456 1.00 0.00 CATOM 4556 H LEU A 457 −4.209 53.798 −15.663 1.00 0.00 H ATOM 4557 HA LEUA 457 −4.402 56.244 −17.099 1.00 0.00 H ATOM 4558 1HB LEU A 457 −3.77257.081 −14.810 1.00 0.00 H ATOM 4559 2HB LEU A 457 −2.212 56.258 −15.0511.00 0.00 H ATOM 4560 HG LEU A 457 −1.991 57.571 −17.221 1.00 0.00 HATOM 4561 1HD1 LEU A 457 −3.301 59.648 −17.411 1.00 0.00 H ATOM 45622HD1 LEU A 457 −4.358 58.219 −17.498 1.00 0.00 H ATOM 4563 3HD1 LEU A457 −4.274 59.174 −15.999 1.00 0.00 H ATOM 4564 1HD2 LEU A 457 −1.27859.629 −16.019 1.00 0.00 H ATOM 4565 2HD2 LEU A 457 −2.212 59.119−14.593 1.00 0.00 H ATOM 4566 3HD2 LEU A 457 −0.801 58.171 −15.118 1.000.00 H ATOM 4567 N GLU A 458 −2.269 53.731 −16.548 1.00 0.00 N ATOM 4568CA GLU A 458 −1.681 52.601 −17.249 1.00 0.00 C ATOM 4569 C GLU A 458−2.637 52.182 −18.371 1.00 0.00 C ATOM 4570 O GLU A 458 −2.231 52.128−19.527 1.00 0.00 O ATOM 4571 CB GLU A 458 −1.390 51.457 −16.266 1.000.00 C ATOM 4572 CG GLU A 458 −0.229 50.565 −16.735 1.00 0.00 C ATOM4573 CD GLU A 458 0.221 49.607 −15.646 1.00 0.00 C ATOM 4574 OE1 GLU A458 −0.527 49.465 −14.664 1.00 0.00 O ATOM 4575 OE2 GLU A 458 1.37549.127 −15.664 1.00 0.00 O1− ATOM 4576 H GLU A 458 −2.305 53.690 −15.5391.00 0.00 H ATOM 4577 HA GLU A 458 −0.691 52.874 −17.614 1.00 0.00 HATOM 4578 1HB GLU A 458 −1.124 51.871 −15.293 1.00 0.00 H ATOM 4579 2HBGLU A 458 −2.276 50.831 −16.163 1.00 0.00 H ATOM 4580 1HG GLU A 458−0.548 49.977 −17.597 1.00 0.00 H ATOM 4581 2HG GLU A 458 0.619 51.189−17.015 1.00 0.00 H ATOM 4582 N ASP A 459 −3.900 51.952 −17.994 1.000.00 N ATOM 4583 CA ASP A 459 −5.090 51.924 −18.843 1.00 0.00 C ATOM4584 C ASP A 459 −4.945 52.833 −20.070 1.00 0.00 C ATOM 4585 O ASP A 459−4.784 52.364 −21.196 1.00 0.00 O ATOM 4586 CB ASP A 459 −6.284 52.352−17.967 1.00 0.00 C ATOM 4587 CG ASP A 459 −7.476 52.870 −18.752 1.000.00 C ATOM 4588 OD1 ASP A 459 −7.836 52.240 −19.761 1.00 0.00 O ATOM4589 OD2 ASP A 459 −8.001 53.926 −18.335 1.00 0.00 O1− ATOM 4590 H ASP A459 −4.112 51.772 −17.023 1.00 0.00 H ATOM 4591 HA ASP A 459 −5.28750.900 −19.158 1.00 0.00 H ATOM 4592 1HB ASP A 459 −6.631 51.499 −17.3841.00 0.00 H ATOM 4593 2HB ASP A 459 −5.973 53.150 −17.293 1.00 0.00 HATOM 4594 N PHE A 460 −5.040 54.142 −19.833 1.00 0.00 N ATOM 4595 CA PHEA 460 −5.060 55.163 −20.867 1.00 0.00 C ATOM 4596 C PHE A 460 −3.87054.988 −21.807 1.00 0.00 C ATOM 4597 O PHE A 460 −3.995 55.080 −23.0221.00 0.00 O ATOM 4598 CB PHE A 460 −5.011 56.534 −20.176 1.00 0.00 CATOM 4599 CG PHE A 460 −5.111 57.772 −21.049 1.00 0.00 C ATOM 4600 CD1PHE A 460 −6.027 57.849 −22.117 1.00 0.00 C ATOM 4601 CD2 PHE A 460−4.294 58.888 −20.776 1.00 0.00 C ATOM 4602 CE1 PHE A 460 −6.132 59.023−22.884 1.00 0.00 C ATOM 4603 CE2 PHE A 460 −4.391 60.059 −21.548 1.000.00 C ATOM 4604 CZ PHE A 460 −5.318 60.130 −22.598 1.00 0.00 C ATOM4605 H PHE A 460 −5.104 54.480 −18.884 1.00 0.00 H ATOM 4606 HA PHE A460 −5.991 55.092 −21.430 1.00 0.00 H ATOM 4607 1HB PHE A 460 −5.83956.617 −19.472 1.00 0.00 H ATOM 4608 2HB PHE A 460 −4.068 56.639 −19.6411.00 0.00 H ATOM 4609 HD1 PHE A 460 −6.654 57.003 −22.353 1.00 0.00 HATOM 4610 HD2 PHE A 460 −3.581 58.851 −19.965 1.00 0.00 H ATOM 4611 HE1PHE A 460 −6.842 59.075 −23.697 1.00 0.00 H ATOM 4612 HE2 PHE A 460−3.751 60.902 −21.333 1.00 0.00 H ATOM 4613 HZ PHE A 460 −5.408 61.033−23.184 1.00 0.00 H ATOM 4614 N LEU A 461 −2.699 54.749 −21.227 1.000.00 N ATOM 4615 CA LEU A 461 −1.445 54.748 −21.956 1.00 0.00 C ATOM4616 C LEU A 461 −1.102 53.331 −22.422 1.00 0.00 C ATOM 4617 O LEU A 4610.032 53.041 −22.797 1.00 0.00 O ATOM 4618 CB LEU A 461 −0.363 55.374−21.067 1.00 0.00 C ATOM 4619 CG LEU A 461 −0.762 56.755 −20.513 1.000.00 C ATOM 4620 CD1 LEU A 461 0.343 57.265 −19.584 1.00 0.00 C ATOM4621 CD2 LEU A 461 −1.064 57.767 −21.623 1.00 0.00 C ATOM 4622 H LEU A461 −2.655 54.557 −20.236 1.00 0.00 H ATOM 4623 HA LEU A 461 −1.50255.462 −22.778 1.00 0.00 H ATOM 4624 1HB LEU A 461 −0.168 54.721 −20.2171.00 0.00 H ATOM 4625 2HB LEU A 461 0.553 55.502 −21.645 1.00 0.00 HATOM 4626 HG LEU A 461 −1.730 56.683 −20.018 1.00 0.00 H ATOM 4627 1HD1LEU A 461 0.065 58.242 −19.190 1.00 0.00 H ATOM 4628 2HD1 LEU A 4610.477 56.565 −18.759 1.00 0.00 H ATOM 4629 3HD1 LEU A 461 1.276 57.351−20.142 1.00 0.00 H ATOM 4630 1HD2 LEU A 461 −1.340 58.723 −21.178 1.000.00 H ATOM 4631 2HD2 LEU A 461 −0.179 57.898 −22.246 1.00 0.00 H ATOM4632 3HD2 LEU A 461 −1.888 57.400 −22.235 1.00 0.00 H ATOM 4633 N TYR A462 −2.091 52.443 −22.400 1.00 0.00 N ATOM 4634 CA TYR A 462 −2.04451.114 −22.968 1.00 0.00 C ATOM 4635 C TYR A 462 −3.052 51.114 −24.1101.00 0.00 C ATOM 4636 O TYR A 462 −2.687 50.852 −25.255 1.00 0.00 O ATOM4637 CB TYR A 462 −2.371 50.065 −21.894 1.00 0.00 C ATOM 4638 CG TYR A462 −2.837 48.728 −22.434 1.00 0.00 C ATOM 4639 CD1 TYR A 462 −1.92447.809 −22.982 1.00 0.00 C ATOM 4640 CD2 TYR A 462 −4.203 48.392 −22.4071.00 0.00 C ATOM 4641 CE1 TYR A 462 −2.372 46.579 −23.497 1.00 0.00 CATOM 4642 CE2 TYR A 462 −4.652 47.167 −22.923 1.00 0.00 C ATOM 4643 CZTYR A 462 −3.739 46.248 −23.474 1.00 0.00 C ATOM 4644 OH TYR A 462−4.171 45.056 −23.981 1.00 0.00 O ATOM 4645 H TYR A 462 −2.969 52.675−21.959 1.00 0.00 H ATOM 4646 HA TYR A 462 −1.029 50.895 −23.298 1.000.00 H ATOM 4647 1HB TYR A 462 −1.483 49.869 −21.294 1.00 0.00 H ATOM4648 2HB TYR A 462 −3.168 50.439 −21.251 1.00 0.00 H ATOM 4649 HD1 TYR A462 −0.870 48.045 −23.009 1.00 0.00 H ATOM 4650 HD2 TYR A 462 −4.92049.080 −21.985 1.00 0.00 H ATOM 4651 HE1 TYR A 462 −1.664 45.879 −23.9151.00 0.00 H ATOM 4652 HE2 TYR A 462 −5.704 46.924 −22.900 1.00 0.00 HATOM 4653 HH TYR A 462 −5.125 44.994 −23.885 1.00 0.00 H ATOM 4654 N HISA 463 −4.310 51.429 −23.798 1.00 0.00 N ATOM 4655 CA HIS A 463 −5.38651.479 −24.773 1.00 0.00 C ATOM 4656 C HIS A 463 −5.042 52.449 −25.8991.00 0.00 C ATOM 4657 O HIS A 463 −5.084 52.062 −27.067 1.00 0.00 O ATOM4658 CB HIS A 463 −6.719 51.805 −24.088 1.00 0.00 C ATOM 4659 CG HIS A463 −7.237 50.637 −23.282 1.00 0.00 C ATOM 4660 CD2 HIS A 463 −7.48449.333 −23.636 1.00 0.00 C ATOM 4661 ND1 HIS A 463 −7.565 50.709 −21.9331.00 0.00 N ATOM 4662 CE1 HIS A 463 −7.964 49.493 −21.533 1.00 0.00 CATOM 4663 NE2 HIS A 463 −7.926 48.613 −22.535 1.00 0.00 N ATOM 4664 HHIS A 463 −4.553 51.648 −22.843 1.00 0.00 H ATOM 4665 HA HIS A 463−5.610 50.470 −25.119 1.00 0.00 H ATOM 4666 1HB HIS A 463 −6.584 52.652−23.414 1.00 0.00 H ATOM 4667 2HB HIS A 463 −7.464 52.057 −24.842 1.000.00 H ATOM 4668 HD2 HIS A 463 −7.325 49.010 −24.654 1.00 0.00 H ATOM4669 HD1 HIS A 463 −7.478 51.585 −21.438 1.00 0.00 H ATOM 4670 HE1 HIS A463 −8.262 49.332 −20.508 1.00 0.00 H ATOM 4671 N GLU A 464 −4.61853.668 −25.560 1.00 0.00 N ATOM 4672 CA GLU A 464 −4.324 54.679 −26.5621.00 0.00 C ATOM 4673 C GLU A 464 −2.860 54.564 −27.017 1.00 0.00 C ATOM4674 O GLU A 464 −2.301 55.479 −27.617 1.00 0.00 O ATOM 4675 CB GLU A464 −4.662 56.074 −26.017 1.00 0.00 C ATOM 4676 CG GLU A 464 −6.06356.143 −25.386 1.00 0.00 C ATOM 4677 CD GLU A 464 −7.140 55.619 −26.3201.00 0.00 C ATOM 4678 OE1 GLU A 464 −7.215 56.160 −27.443 1.00 0.00 OATOM 4679 OE2 GLU A 464 −7.860 54.693 −25.891 1.00 0.00 O1− ATOM 4680 HGLU A 464 −4.493 53.907 −24.586 1.00 0.00 H ATOM 4681 HA GLU A 464−5.032 54.591 −27.386 1.00 0.00 H ATOM 4682 1HB GLU A 464 −3.938 56.351−25.251 1.00 0.00 H ATOM 4683 2HB GLU A 464 −4.627 56.800 −26.829 1.000.00 H ATOM 4684 1HG GLU A 464 −6.083 55.543 −24.476 1.00 0.00 H ATOM4685 2HG GLU A 464 −6.302 57.179 −25.142 1.00 0.00 H ATOM 4686 N GLY A465 −2.206 53.434 −26.733 1.00 0.00 N ATOM 4687 CA GLY A 465 −1.03353.008 −27.475 1.00 0.00 C ATOM 4688 C GLY A 465 0.279 53.604 −26.9601.00 0.00 C ATOM 4689 O GLY A 465 1.353 53.215 −27.426 1.00 0.00 O ATOM4690 H GLY A 465 −2.524 52.842 −25.979 1.00 0.00 H ATOM 4691 1HA GLY A465 −0.938 51.924 −27.415 1.00 0.00 H ATOM 4692 2HA GLY A 465 −1.13453.307 −28.518 1.00 0.00 H ATOM 4693 N TYR A 466 0.230 54.512 −25.9841.00 0.00 N ATOM 4694 CA TYR A 466 1.402 55.229 −25.495 1.00 0.00 C ATOM4695 C TYR A 466 2.226 54.356 −24.537 1.00 0.00 C ATOM 4696 O TYR A 4662.428 54.725 −23.383 1.00 0.00 O ATOM 4697 CB TYR A 466 0.969 56.532−24.809 1.00 0.00 C ATOM 4698 CG TYR A 466 0.240 57.520 −25.695 1.000.00 C ATOM 4699 CD1 TYR A 466 0.947 58.289 −26.638 1.00 0.00 C ATOM4700 CD2 TYR A 466 −1.151 57.692 −25.586 1.00 0.00 C ATOM 4701 CE1 TYR A466 0.274 59.210 −27.458 1.00 0.00 C ATOM 4702 CE2 TYR A 466 −1.82658.611 −26.407 1.00 0.00 C ATOM 4703 CZ TYR A 466 −1.117 59.382 −27.3491.00 0.00 C ATOM 4704 OH TYR A 466 −1.767 60.278 −28.150 1.00 0.00 OATOM 4705 H TYR A 466 −0.652 54.732 −25.544 1.00 0.00 H ATOM 4706 HA TYRA 466 2.006 55.559 −26.341 1.00 0.00 H ATOM 4707 1HB TYR A 466 0.29556.302 −23.984 1.00 0.00 H ATOM 4708 2HB TYR A 466 1.848 57.051 −24.4261.00 0.00 H ATOM 4709 HD1 TYR A 466 2.016 58.174 −26.735 1.00 0.00 HATOM 4710 HD2 TYR A 466 −1.712 57.115 −24.866 1.00 0.00 H ATOM 4711 HE1TYR A 466 0.825 59.793 −28.181 1.00 0.00 H ATOM 4712 HE2 TYR A 466−2.896 58.731 −26.319 1.00 0.00 H ATOM 4713 HH TYR A 466 −2.705 60.269−27.946 1.00 0.00 H ATOM 4714 N ALA A 467 2.728 53.229 −25.058 1.00 0.00N ATOM 4715 CA ALA A 467 3.366 52.121 −24.358 1.00 0.00 C ATOM 4716 CALA A 467 4.007 52.505 −23.019 1.00 0.00 C ATOM 4717 O ALA A 467 4.94353.305 −22.978 1.00 0.00 O ATOM 4718 CB ALA A 467 4.408 51.485 −25.2811.00 0.00 C ATOM 4719 H ALA A 467 2.688 53.072 −26.055 1.00 0.00 H ATOM4720 HA ALA A 467 2.641 51.321 −24.206 1.00 0.00 H ATOM 4721 1HB ALA A467 4.892 50.655 −24.766 1.00 0.00 H ATOM 4722 2HB ALA A 467 3.92051.118 −26.183 1.00 0.00 H ATOM 4723 3HB ALA A 467 5.157 52.229 −25.5511.00 0.00 H ATOM 4724 N CYS A 468 3.560 51.864 −21.938 1.00 0.00 N ATOM4725 CA CYS A 468 3.615 52.423 −20.596 1.00 0.00 C ATOM 4726 C CYS A 4683.917 51.334 −19.566 1.00 0.00 C ATOM 4727 O CYS A 468 4.158 50.178−19.920 1.00 0.00 O ATOM 4728 CB CYS A 468 2.238 53.040 −20.294 1.000.00 C ATOM 4729 SG CYS A 468 0.984 51.726 −20.134 1.00 0.00 S ATOM 4730H CYS A 468 3.158 50.942 −22.028 1.00 0.00 H ATOM 4731 HA CYS A 4684.408 53.170 −20.545 1.00 0.00 H ATOM 4732 1HB CYS A 468 2.288 53.602−19.361 1.00 0.00 H ATOM 4733 2HB CYS A 468 1.953 53.709 −21.106 1.000.00 H ATOM 4734 HG CYS A 468 0.004 52.178 −19.918 1.00 0.00 H ATOM 4735N THR A 469 3.844 51.712 −18.294 1.00 0.00 N ATOM 4736 CA THR A 4693.462 50.874 −17.171 1.00 0.00 C ATOM 4737 C THR A 469 3.290 51.835−15.983 1.00 0.00 C ATOM 4738 O THR A 469 3.779 52.969 −16.040 1.00 0.00O ATOM 4739 CB THR A 469 4.455 49.725 −16.905 1.00 0.00 C ATOM 4740 CG2THR A 469 5.917 50.182 −16.875 1.00 0.00 C ATOM 4741 OG1 THR A 469 4.14249.070 −15.688 1.00 0.00 O ATOM 4742 H THR A 469 4.066 52.663 −18.0361.00 0.00 H ATOM 4743 HA THR A 469 2.581 50.289 −17.437 1.00 0.00 H ATOM4744 HB THR A 469 4.323 48.948 −17.658 1.00 0.00 H ATOM 4745 1HG2 THR A469 6.562 49.325 −16.683 1.00 0.00 H ATOM 4746 2HG2 THR A 469 6.17950.626 −17.835 1.00 0.00 H ATOM 4747 3HG2 THR A 469 6.051 50.922 −16.0851.00 0.00 H ATOM 4748 HG1 THR A 469 4.769 48.359 −15.537 1.00 0.00 HATOM 4749 N SER A 470 2.613 51.412 −14.916 1.00 0.00 N ATOM 4750 CA SERA 470 2.489 52.166 −13.690 1.00 0.00 C ATOM 4751 C SER A 470 3.12251.352 −12.561 1.00 0.00 C ATOM 4752 O SER A 470 2.524 50.445 −11.9811.00 0.00 O ATOM 4753 CB SER A 470 1.035 52.597 −13.440 1.00 0.00 C ATOM4754 OG SER A 470 0.166 51.550 −13.051 1.00 0.00 O ATOM 4755 H SER A 4702.149 50.516 −14.934 1.00 0.00 H ATOM 4756 HA SER A 470 2.888 53.169−13.838 1.00 0.00 H ATOM 4757 1HB SER A 470 1.008 53.340 −12.643 1.000.00 H ATOM 4758 2HB SER A 470 0.621 53.027 −14.352 1.00 0.00 H ATOM4759 HG SER A 470 −0.717 51.901 −12.916 1.00 0.00 H ATOM 4760 N ILE A471 4.369 51.676 −12.228 1.00 0.00 N ATOM 4761 CA ILE A 471 5.107 50.901−11.256 1.00 0.00 C ATOM 4762 C ILE A 471 4.841 51.577 −9.912 1.00 0.00C ATOM 4763 O ILE A 471 5.703 52.258 −9.351 1.00 0.00 O ATOM 4764 CB ILEA 471 6.594 50.791 −11.649 1.00 0.00 C ATOM 4765 CG1 ILE A 471 6.73350.293 −13.101 1.00 0.00 C ATOM 4766 CG2 ILE A 471 7.298 49.790 −10.7231.00 0.00 C ATOM 4767 CD1 ILE A 471 8.194 50.177 −13.552 1.00 0.00 CATOM 4768 H ILE A 471 4.815 52.474 −12.657 1.00 0.00 H ATOM 4769 HA ILEA 471 4.814 49.854 −11.327 1.00 0.00 H ATOM 4770 HB ILE A 471 7.06451.771 −11.573 1.00 0.00 H ATOM 4771 1HG1 ILE A 471 6.278 49.307 −13.1941.00 0.00 H ATOM 4772 2HG1 ILE A 471 6.232 50.989 −13.774 1.00 0.00 HATOM 4773 1HG2 ILE A 471 8.348 49.712 −11.002 1.00 0.00 H ATOM 4774 2HG2ILE A 471 7.220 50.132 −9.691 1.00 0.00 H ATOM 4775 3HG2 ILE A 471 6.82448.812 −10.817 1.00 0.00 H ATOM 4776 1HD1 ILE A 471 8.230 49.823 −14.5821.00 0.00 H ATOM 4777 2HD1 ILE A 471 8.673 51.154 −13.487 1.00 0.00 HATOM 4778 3HD1 ILE A 471 8.719 49.472 −12.907 1.00 0.00 H ATOM 4779 NHIS A 472 3.628 51.388 −9.391 1.00 0.00 N ATOM 4780 CA HIS A 472 3.26451.944 −8.099 1.00 0.00 C ATOM 4781 C HIS A 472 3.937 51.144 −6.977 1.000.00 C ATOM 4782 O HIS A 472 4.408 50.024 −7.190 1.00 0.00 O ATOM 4783CB HIS A 472 1.750 52.157 −7.940 1.00 0.00 C ATOM 4784 CG HIS A 4720.832 50.964 −7.947 1.00 0.00 C ATOM 4785 CD2 HIS A 472 0.121 50.344−8.944 1.00 0.00 C ATOM 4786 ND1 HIS A 472 0.479 50.298 −6.785 1.00 0.00N ATOM 4787 CE1 HIS A 472 −0.351 49.295 −7.107 1.00 0.00 C ATOM 4788 NE2HIS A 472 −0.614 49.287 −8.413 1.00 0.00 N ATOM 4789 H HIS A 472 2.94050.848 −9.896 1.00 0.00 H ATOM 4790 HA HIS A 472 3.416 53.023 −8.1111.00 0.00 H ATOM 4791 1HB HIS A 472 1.549 52.646 −6.986 1.00 0.00 H ATOM4792 2HB HIS A 472 1.383 52.785 −8.753 1.00 0.00 H ATOM 4793 HD2 HIS A472 0.191 50.702 −9.960 1.00 0.00 H ATOM 4794 HD1 HIS A 472 0.848 50.604−5.895 1.00 0.00 H ATOM 4795 HE1 HIS A 472 −0.714 48.626 −6.341 1.000.00 H ATOM 4796 N GLY A 473 4.107 51.749 −5.802 1.00 0.00 N ATOM 4797CA GLY A 473 4.813 51.157 −4.672 1.00 0.00 C ATOM 4798 C GLY A 473 4.17249.851 −4.221 1.00 0.00 C ATOM 4799 O GLY A 473 4.828 49.010 −3.615 1.000.00 O ATOM 4800 H GLY A 473 3.735 52.677 −5.654 1.00 0.00 H ATOM 48011HA GLY A 473 5.845 50.950 −4.956 1.00 0.00 H ATOM 4802 2HA GLY A 4734.800 51.851 −3.831 1.00 0.00 H ATOM 4803 N ASP A 474 2.889 49.717−4.527 1.00 0.00 N ATOM 4804 CA ASP A 474 1.987 48.697 −4.034 1.00 0.00C ATOM 4805 C ASP A 474 1.796 47.640 −5.135 1.00 0.00 C ATOM 4806 O ASPA 474 0.888 46.814 −5.068 1.00 0.00 O ATOM 4807 CB ASP A 474 0.65049.341 −3.581 1.00 0.00 C ATOM 4808 CG ASP A 474 0.660 50.861 −3.4381.00 0.00 C ATOM 4809 OD1 ASP A 474 0.964 51.546 −4.445 1.00 0.00 O ATOM4810 OD2 ASP A 474 0.358 51.376 −2.344 1.00 0.00 O1− ATOM 4811 H ASP A474 2.451 50.368 −5.163 1.00 0.00 H ATOM 4812 HA ASP A 474 2.379 48.281−3.106 1.00 0.00 H ATOM 4813 1HB ASP A 474 −0.130 49.109 −4.306 1.000.00 H ATOM 4814 2HB ASP A 474 0.367 48.945 −2.606 1.00 0.00 H ATOM 4815N ARG A 475 2.637 47.681 −6.174 1.00 0.00 N ATOM 4816 CA ARG A 475 2.78546.584 −7.124 1.00 0.00 C ATOM 4817 C ARG A 475 3.590 45.475 −6.443 1.000.00 C ATOM 4818 O ARG A 475 4.359 45.734 −5.517 1.00 0.00 O ATOM 4819CB ARG A 475 3.502 47.062 −8.397 1.00 0.00 C ATOM 4820 CG ARG A 4752.610 47.917 −9.301 1.00 0.00 C ATOM 4821 CD ARG A 475 1.688 47.071−10.199 1.00 0.00 C ATOM 4822 NE ARG A 475 0.550 47.873 −10.681 1.000.00 N ATOM 4823 CZ ARG A 475 0.258 48.272 −11.930 1.00 0.00 C ATOM 4824NH1 ARG A 475 1.048 47.975 −12.962 1.00 0.00 N1+ ATOM 4825 NH2 ARG A 475−0.852 48.965 −12.135 1.00 0.00 N ATOM 4826 H ARG A 475 3.208 48.499−6.330 1.00 0.00 H ATOM 4827 HA ARG A 475 1.800 46.226 −7.422 1.00 0.00H ATOM 4828 1HB ARG A 475 4.368 47.665 −8.122 1.00 0.00 H ATOM 4829 2HBARG A 475 3.830 46.199 −8.976 1.00 0.00 H ATOM 4830 1HG ARG A 475 1.98048.560 −8.688 1.00 0.00 H ATOM 4831 2HG ARG A 475 3.234 48.532 −9.9501.00 0.00 H ATOM 4832 1HD ARG A 475 2.251 46.707 −11.059 1.00 0.00 HATOM 4833 2HD ARG A 475 1.305 46.223 −9.631 1.00 0.00 H ATOM 4834 HE ARGA 475 −0.058 48.126 −9.915 1.00 0.00 H ATOM 4835 1HH1 ARG A 475 0.80448.288 −13.891 1.00 0.00 H ATOM 4836 2HH1 ARG A 475 1.890 47.437 −12.8151.00 0.00 H ATOM 4837 1HH2 ARG A 475 −1.090 49.274 −13.066 1.00 0.00 HATOM 4838 2HH2 ARG A 475 −1.461 49.184 −11.359 1.00 0.00 H ATOM 4839 NSER A 476 3.431 44.229 −6.883 1.00 0.00 N ATOM 4840 CA SER A 476 3.99543.116 −6.154 1.00 0.00 C ATOM 4841 C SER A 476 5.525 43.084 −6.260 1.000.00 C ATOM 4842 O SER A 476 6.128 43.551 −7.230 1.00 0.00 O ATOM 4843CB SER A 476 3.358 41.795 −6.612 1.00 0.00 C ATOM 4844 OG SER A 4763.563 41.548 −7.990 1.00 0.00 O ATOM 4845 H SER A 476 2.914 44.057−7.734 1.00 0.00 H ATOM 4846 HA SER A 476 3.647 43.144 −5.121 1.00 0.00H ATOM 4847 1HB SER A 476 3.794 40.967 −6.053 1.00 0.00 H ATOM 4848 2HBSER A 476 2.283 41.827 −6.432 1.00 0.00 H ATOM 4849 HG SER A 476 3.15140.716 −8.232 1.00 0.00 H ATOM 4850 N GLN A 477 6.152 42.443 −5.273 1.000.00 N ATOM 4851 CA GLN A 477 7.557 42.080 −5.292 1.00 0.00 C ATOM 4852C GLN A 477 7.710 40.933 −6.302 1.00 0.00 C ATOM 4853 O GLN A 477 7.96239.789 −5.929 1.00 0.00 O ATOM 4854 CB GLN A 477 7.937 41.740 −3.8361.00 0.00 C ATOM 4855 CG GLN A 477 9.285 41.060 −3.580 1.00 0.00 C ATOM4856 CD GLN A 477 10.422 41.656 −4.389 1.00 0.00 C ATOM 4857 NE2 GLN A477 10.700 41.058 −5.534 1.00 0.00 N ATOM 4858 OE1 GLN A 477 11.04342.629 −3.976 1.00 0.00 O ATOM 4859 H GLN A 477 5.644 42.177 −4.442 1.000.00 H ATOM 4860 HA GLN A 477 8.157 42.960 −5.525 1.00 0.00 H ATOM 48611HB GLN A 477 7.967 42.655 −3.244 1.00 0.00 H ATOM 4862 2HB GLN A 4777.195 41.060 −3.416 1.00 0.00 H ATOM 4863 1HG GLN A 477 9.547 41.157−2.526 1.00 0.00 H ATOM 4864 2HG GLN A 477 9.215 40.004 −3.840 1.00 0.00H ATOM 4865 1HE2 GLN A 477 11.446 41.408 −6.117 1.00 0.00 H ATOM 48662HE2 GLN A 477 10.167 40.252 −5.825 1.00 0.00 H ATOM 4867 N ARG A 4787.553 41.265 −7.583 1.00 0.00 N ATOM 4868 CA ARG A 478 7.415 40.394−8.740 1.00 0.00 C ATOM 4869 C ARG A 478 7.160 41.342 −9.919 1.00 0.00 CATOM 4870 O ARG A 478 8.015 41.495 −10.789 1.00 0.00 O ATOM 4871 CB ARGA 478 6.270 39.381 −8.544 1.00 0.00 C ATOM 4872 CG ARG A 478 6.28538.240 −9.571 1.00 0.00 C ATOM 4873 CD ARG A 478 4.950 38.108 −10.3161.00 0.00 C ATOM 4874 NE ARG A 478 4.865 39.085 −11.409 1.00 0.00 N ATOM4875 CZ ARG A 478 4.031 40.121 −11.552 1.00 0.00 C ATOM 4876 NH1 ARG A478 3.187 40.457 −10.580 1.00 0.00 N1+ ATOM 4877 NH2 ARG A 478 4.04240.838 −12.664 1.00 0.00 N ATOM 4878 H ARG A 478 7.517 42.238 −7.8521.00 0.00 H ATOM 4879 HA ARG A 478 8.321 39.799 −8.858 1.00 0.00 H ATOM4880 1HB ARG A 478 6.347 38.932 −7.554 1.00 0.00 H ATOM 4881 2HB ARG A478 5.312 39.892 −8.637 1.00 0.00 H ATOM 4882 1HG ARG A 478 7.066 38.425−10.309 1.00 0.00 H ATOM 4883 2HG ARG A 478 6.482 37.296 −9.063 1.000.00 H ATOM 4884 1HD ARG A 478 4.864 37.105 −10.734 1.00 0.00 H ATOM4885 2HD ARG A 478 4.127 38.284 −9.623 1.00 0.00 H ATOM 4886 HE ARG A478 5.559 38.894 −12.118 1.00 0.00 H ATOM 4887 1HH1 ARG A 478 2.56241.242 −10.702 1.00 0.00 H ATOM 4888 2HH1 ARG A 478 3.170 39.929 −9.7191.00 0.00 H ATOM 4889 1HH2 ARG A 478 3.411 41.620 −12.768 1.00 0.00 HATOM 4890 2HH2 ARG A 478 4.683 40.605 −13.409 1.00 0.00 H ATOM 4891 NASP A 479 6.039 42.081 −9.882 1.00 0.00 N ATOM 4892 CA ASP A 479 5.79443.196 −10.798 1.00 0.00 C ATOM 4893 C ASP A 479 7.025 44.089 −10.8211.00 0.00 C ATOM 4894 O ASP A 479 7.519 44.475 −11.876 1.00 0.00 O ATOM4895 CB ASP A 479 4.650 44.100 −10.318 1.00 0.00 C ATOM 4896 CG ASP A479 3.263 43.517 −10.419 1.00 0.00 C ATOM 4897 OD1 ASP A 479 2.93742.938 −11.473 1.00 0.00 O ATOM 4898 OD2 ASP A 479 2.558 43.571 −9.3901.00 0.00 O1− ATOM 4899 H ASP A 479 5.322 41.875 −9.201 1.00 0.00 H ATOM4900 HA ASP A 479 5.669 42.814 −11.811 1.00 0.00 H ATOM 4901 1HB ASP A479 4.798 44.347 −9.267 1.00 0.00 H ATOM 4902 2HB ASP A 479 4.638 45.016−10.908 1.00 0.00 H ATOM 4903 N ARG A 480 7.502 44.445 −9.628 1.00 0.00N ATOM 4904 CA ARG A 480 8.583 45.398 −9.471 1.00 0.00 C ATOM 4905 C ARGA 480 9.943 44.694 −9.519 1.00 0.00 C ATOM 4906 O ARG A 480 10.92945.220 −9.007 1.00 0.00 O ATOM 4907 CB ARG A 480 8.343 46.236 −8.2041.00 0.00 C ATOM 4908 CG ARG A 480 9.062 47.593 −8.275 1.00 0.00 C ATOM4909 CD ARG A 480 8.380 48.643 −7.387 1.00 0.00 C ATOM 4910 NE ARG A 4808.938 49.981 −7.657 1.00 0.00 N ATOM 4911 CZ ARG A 480 8.286 51.151−7.622 1.00 0.00 C ATOM 4912 NH1 ARG A 480 7.002 51.210 −7.286 1.00 0.00N1+ ATOM 4913 NH2 ARG A 480 8.939 52.257 −7.949 1.00 0.00 N ATOM 4914 HARG A 480 7.109 44.046 −8.788 1.00 0.00 H ATOM 4915 HA ARG A 480 8.46746.202 −10.198 1.00 0.00 H ATOM 4916 1HB ARG A 480 7.276 46.420 −8.0861.00 0.00 H ATOM 4917 2HB ARG A 480 8.717 45.696 −7.335 1.00 0.00 H ATOM4918 1HG ARG A 480 10.092 47.478 −7.939 1.00 0.00 H ATOM 4919 2HG ARG A480 9.054 47.957 −9.303 1.00 0.00 H ATOM 4920 1HD ARG A 480 7.310 48.655−7.594 1.00 0.00 H ATOM 4921 2HD ARG A 480 8.544 48.394 −6.338 1.00 0.00H ATOM 4922 HE ARG A 480 9.921 49.957 −7.888 1.00 0.00 H ATOM 4923 1HH1ARG A 480 6.526 52.100 −7.265 1.00 0.00 H ATOM 4924 2HH1 ARG A 480 6.50150.364 −7.052 1.00 0.00 H ATOM 4925 1HH2 ARG A 480 8.465 53.148 −7.9291.00 0.00 H ATOM 4926 2HH2 ARG A 480 9.911 52.209 −8.219 1.00 0.00 HATOM 4927 N GLU A 481 9.990 43.533 −10.175 1.00 0.00 N ATOM 4928 CA GLUA 481 11.181 42.975 −10.783 1.00 0.00 C ATOM 4929 C GLU A 481 10.98543.161 −12.290 1.00 0.00 C ATOM 4930 O GLU A 481 11.717 43.901 −12.9471.00 0.00 O ATOM 4931 CB GLU A 481 11.322 41.480 −10.440 1.00 0.00 CATOM 4932 CG GLU A 481 11.422 41.200 −8.936 1.00 0.00 C ATOM 4933 CD GLUA 481 12.712 41.713 −8.336 1.00 0.00 C ATOM 4934 OE1 GLU A 481 13.65642.047 −9.079 1.00 0.00 O ATOM 4935 OE2 GLU A 481 12.784 41.773 −7.0941.00 0.00 O1− ATOM 4936 H GLU A 481 9.153 42.976 −10.275 1.00 0.00 HATOM 4937 HA GLU A 481 12.058 43.521 −10.433 1.00 0.00 H ATOM 4938 1HBGLU A 481 10.454 40.938 −10.814 1.00 0.00 H ATOM 4939 2HB GLU A 48112.225 41.084 −10.904 1.00 0.00 H ATOM 4940 1HG GLU A 481 10.594 41.687−8.419 1.00 0.00 H ATOM 4941 2HG GLU A 481 11.375 40.125 −8.762 1.000.00 H ATOM 4942 N GLU A 482 9.966 42.489 −12.826 1.00 0.00 N ATOM 4943CA GLU A 482 9.666 42.401 −14.242 1.00 0.00 C ATOM 4944 C GLU A 4829.595 43.790 −14.886 1.00 0.00 C ATOM 4945 O GLU A 482 10.270 44.064−15.880 1.00 0.00 O ATOM 4946 CB GLU A 482 8.346 41.641 −14.397 1.000.00 C ATOM 4947 CG GLU A 482 8.473 40.178 −13.935 1.00 0.00 C ATOM 4948CD GLU A 482 7.116 39.560 −13.660 1.00 0.00 C ATOM 4949 OE1 GLU A 4826.106 40.112 −14.140 1.00 0.00 O ATOM 4950 OE2 GLU A 482 7.068 38.570−12.903 1.00 0.00 O1− ATOM 4951 H GLU A 482 9.326 41.984 −12.230 1.000.00 H ATOM 4952 HA GLU A 482 10.418 41.786 −14.736 1.00 0.00 H ATOM4953 1HB GLU A 482 7.575 42.124 −13.797 1.00 0.00 H ATOM 4954 2HB GLU A482 8.045 41.644 −15.445 1.00 0.00 H ATOM 4955 1HG GLU A 482 8.96739.593 −14.711 1.00 0.00 H ATOM 4956 2HG GLU A 482 9.063 40.136 −13.0191.00 0.00 H ATOM 4957 N ALA A 483 8.767 44.671 −14.327 1.00 0.00 N ATOM4958 CA ALA A 483 8.459 45.955 −14.931 1.00 0.00 C ATOM 4959 C ALA A 4839.678 46.881 −14.910 1.00 0.00 C ATOM 4960 O ALA A 483 9.719 47.876−15.635 1.00 0.00 O ATOM 4961 CB ALA A 483 7.267 46.599 −14.222 1.000.00 C ATOM 4962 H ALA A 483 8.323 44.459 −13.446 1.00 0.00 H ATOM 4963HA ALA A 483 8.094 45.802 −15.946 1.00 0.00 H ATOM 4964 1HB ALA A 4837.045 47.561 −14.683 1.00 0.00 H ATOM 4965 2HB ALA A 483 6.397 45.947−14.307 1.00 0.00 H ATOM 4966 3HB ALA A 483 7.507 46.748 −13.169 1.000.00 H ATOM 4967 N LEU A 484 10.694 46.580 −14.095 1.00 0.00 N ATOM 4968CA LEU A 484 11.932 47.339 −14.148 1.00 0.00 C ATOM 4969 C LEU A 48412.574 47.152 −15.523 1.00 0.00 C ATOM 4970 O LEU A 484 13.263 48.045−16.014 1.00 0.00 O ATOM 4971 CB LEU A 484 12.912 46.921 −13.042 1.000.00 C ATOM 4972 CG LEU A 484 12.352 47.018 −11.612 1.00 0.00 C ATOM4973 CD1 LEU A 484 13.433 46.552 −10.630 1.00 0.00 C ATOM 4974 CD2 LEU A484 11.932 48.448 −11.249 1.00 0.00 C ATOM 4975 H LEU A 484 10.60545.820 −13.436 1.00 0.00 H ATOM 4976 HA LEU A 484 11.725 48.389 −13.9421.00 0.00 H ATOM 4977 1HB LEU A 484 13.209 45.883 −13.192 1.00 0.00 HATOM 4978 2HB LEU A 484 13.794 47.560 −13.076 1.00 0.00 H ATOM 4979 HGLEU A 484 11.466 46.389 −11.525 1.00 0.00 H ATOM 4980 1HD1 LEU A 48413.051 46.615 −9.611 1.00 0.00 H ATOM 4981 2HD1 LEU A 484 13.707 45.521−10.852 1.00 0.00 H ATOM 4982 3HD1 LEU A 484 14.312 47.189 −10.727 1.000.00 H ATOM 4983 1HD2 LEU A 484 11.543 48.465 −10.231 1.00 0.00 H ATOM4984 2HD2 LEU A 484 12.795 49.109 −11.320 1.00 0.00 H ATOM 4985 3HD2 LEUA 484 11.158 48.786 −11.939 1.00 0.00 H ATOM 4986 N HIS A 485 12.34045.998 −16.151 1.00 0.00 N ATOM 4987 CA HIS A 485 12.907 45.673 −17.4461.00 0.00 C ATOM 4988 C HIS A 485 12.048 46.269 −18.569 1.00 0.00 C ATOM4989 O HIS A 485 12.329 46.056 −19.749 1.00 0.00 O ATOM 4990 CB HIS A485 13.086 44.153 −17.585 1.00 0.00 C ATOM 4991 CG HIS A 485 14.18743.750 −18.539 1.00 0.00 C ATOM 4992 CD2 HIS A 485 15.061 42.690 −18.5391.00 0.00 C ATOM 4993 ND1 HIS A 485 14.517 44.489 −19.670 1.00 0.00 NATOM 4994 CE1 HIS A 485 15.544 43.881 −20.284 1.00 0.00 C ATOM 4995 NE2HIS A 485 15.911 42.784 −19.631 1.00 0.00 N ATOM 4996 H HIS A 485 11.74445.303 −15.724 1.00 0.00 H ATOM 4997 HA HIS A 485 13.945 46.004 −17.4821.00 0.00 H ATOM 4998 1HB HIS A 485 13.329 43.725 −16.612 1.00 0.00 HATOM 4999 2HB HIS A 485 12.161 43.710 −17.955 1.00 0.00 H ATOM 5000 HD2HIS A 485 15.008 41.948 −17.756 1.00 0.00 H ATOM 5001 HD1 HIS A 48514.000 45.327 −19.894 1.00 0.00 H ATOM 5002 HE1 HIS A 485 15.957 44.301−21.189 1.00 0.00 H ATOM 5003 N GLN A 486 11.019 47.049 −18.232 1.000.00 N ATOM 5004 CA GLN A 486 10.378 47.916 −19.198 1.00 0.00 C ATOM5005 C GLN A 486 11.178 49.221 −19.242 1.00 0.00 C ATOM 5006 O GLN A 48612.275 49.263 −19.805 1.00 0.00 O ATOM 5007 CB GLN A 486 8.889 48.120−18.888 1.00 0.00 C ATOM 5008 CG GLN A 486 8.072 46.856 −19.152 1.000.00 C ATOM 5009 CD GLN A 486 6.599 47.132 −18.891 1.00 0.00 C ATOM 5010NE2 GLN A 486 5.984 47.961 −19.725 1.00 0.00 N ATOM 5011 OE1 GLN A 4866.039 46.637 −17.923 1.00 0.00 O ATOM 5012 H GLN A 486 10.671 47.044−17.284 1.00 0.00 H ATOM 5013 HA GLN A 486 10.296 47.398 −20.154 1.000.00 H ATOM 5014 1HB GLN A 486 8.770 48.390 −17.839 1.00 0.00 H ATOM5015 2HB GLN A 486 8.493 48.919 −19.515 1.00 0.00 H ATOM 5016 1HG GLN A486 8.202 46.548 −20.190 1.00 0.00 H ATOM 5017 2HG GLN A 486 8.41246.058 −18.492 1.00 0.00 H ATOM 5018 1HE2 GLN A 486 5.006 48.176 −19.5931.00 0.00 H ATOM 5019 2HE2 GLN A 486 6.493 48.377 −20.491 1.00 0.00 HATOM 5020 N PHE A 487 10.618 50.280 −18.655 1.00 0.00 N ATOM 5021 CA PHEA 487 11.095 51.648 −18.744 1.00 0.00 C ATOM 5022 C PHE A 487 12.58551.745 −18.438 1.00 0.00 C ATOM 5023 O PHE A 487 13.343 52.346 −19.1951.00 0.00 O ATOM 5024 CB PHE A 487 10.274 52.510 −17.783 1.00 0.00 CATOM 5025 CG PHE A 487 10.577 53.991 −17.843 1.00 0.00 C ATOM 5026 CD1PHE A 487 9.947 54.795 −18.810 1.00 0.00 C ATOM 5027 CD2 PHE A 48711.452 54.593 −16.918 1.00 0.00 C ATOM 5028 CE1 PHE A 487 10.143 56.183−18.814 1.00 0.00 C ATOM 5029 CE2 PHE A 487 11.654 55.984 −16.924 1.000.00 C ATOM 5030 CZ PHE A 487 10.982 56.780 −17.866 1.00 0.00 C ATOM5031 H PHE A 487 9.789 50.165 −18.089 1.00 0.00 H ATOM 5032 HA PHE A 48710.879 52.044 −19.737 1.00 0.00 H ATOM 5033 1HB PHE A 487 9.213 52.398−18.008 1.00 0.00 H ATOM 5034 2HB PHE A 487 10.463 52.193 −16.757 1.000.00 H ATOM 5035 HD1 PHE A 487 9.309 54.344 −19.555 1.00 0.00 H ATOM5036 HD2 PHE A 487 11.976 53.985 −16.195 1.00 0.00 H ATOM 5037 HE1 PHE A487 9.645 56.796 −19.552 1.00 0.00 H ATOM 5038 HE2 PHE A 487 12.32356.436 −16.207 1.00 0.00 H ATOM 5039 HZ PHE A 487 11.112 57.852 −17.8581.00 0.00 H ATOM 5040 N ARG A 488 13.026 51.130 −17.341 1.00 0.00 N ATOM5041 CA ARG A 488 14.405 51.264 −16.901 1.00 0.00 C ATOM 5042 C ARG A488 15.334 50.305 −17.656 1.00 0.00 C ATOM 5043 O ARG A 488 16.43950.025 −17.199 1.00 0.00 O ATOM 5044 CB ARG A 488 14.514 51.137 −15.3741.00 0.00 C ATOM 5045 CG ARG A 488 13.686 52.209 −14.646 1.00 0.00 CATOM 5046 CD ARG A 488 14.056 52.225 −13.158 1.00 0.00 C ATOM 5047 NEARG A 488 13.337 53.266 −12.392 1.00 0.00 N ATOM 5048 CZ ARG A 48812.541 53.021 −11.338 1.00 0.00 C ATOM 5049 NH1 ARG A 488 11.914 51.850−11.244 1.00 0.00 N1+ ATOM 5050 NH2 ARG A 488 12.424 53.929 −10.375 1.000.00 N ATOM 5051 H ARG A 488 12.398 50.555 −16.797 1.00 0.00 H ATOM 5052HA ARG A 488 14.704 52.311 −16.955 1.00 0.00 H ATOM 5053 1HB ARG A 48814.150 50.157 −15.064 1.00 0.00 H ATOM 5054 2HB ARG A 488 15.556 51.249−15.073 1.00 0.00 H ATOM 5055 1HG ARG A 488 13.894 53.187 −15.080 1.000.00 H ATOM 5056 2HG ARG A 488 12.625 51.984 −14.751 1.00 0.00 H ATOM5057 1HD ARG A 488 13.812 51.261 −12.712 1.00 0.00 H ATOM 5058 2HD ARG A488 15.124 52.416 −13.051 1.00 0.00 H ATOM 5059 HE ARG A 488 13.47654.215 −12.710 1.00 0.00 H ATOM 5060 1HH1 ARG A 488 11.314 51.661−10.454 1.00 0.00 H ATOM 5061 2HH1 ARG A 488 12.037 51.152 −11.963 1.000.00 H ATOM 5062 1HH2 ARG A 488 11.826 53.748 −9.582 1.00 0.00 H ATOM5063 2HH2 ARG A 488 12.932 54.799 −10.437 1.00 0.00 H ATOM 5064 N SER A489 14.938 49.844 −18.844 1.00 0.00 N ATOM 5065 CA SER A 489 15.88349.359 −19.831 1.00 0.00 C ATOM 5066 C SER A 489 15.525 49.928 −21.2091.00 0.00 C ATOM 5067 O SER A 489 15.951 49.383 −22.228 1.00 0.00 O ATOM5068 CB SER A 489 15.860 47.826 −19.836 1.00 0.00 C ATOM 5069 OG SER A489 14.617 47.345 −20.327 1.00 0.00 O ATOM 5070 H SER A 489 13.95549.826 −19.077 1.00 0.00 H ATOM 5071 HA SER A 489 16.894 49.644 −19.5391.00 0.00 H ATOM 5072 1HB SER A 489 16.659 47.452 −20.476 1.00 0.00 HATOM 5073 2HB SER A 489 16.004 47.457 −18.821 1.00 0.00 H ATOM 5074 HGSER A 489 14.621 46.385 −20.323 1.00 0.00 H ATOM 5075 N GLY A 490 14.67750.959 −21.246 1.00 0.00 N ATOM 5076 CA GLY A 490 14.101 51.519 −22.4561.00 0.00 C ATOM 5077 C GLY A 490 13.215 50.486 −23.156 1.00 0.00 C ATOM5078 O GLY A 490 13.717 49.620 −23.873 1.00 0.00 O ATOM 5079 H GLY A 49014.391 51.409 −20.388 1.00 0.00 H ATOM 5080 1HA GLY A 490 13.497 52.390−22.202 1.00 0.00 H ATOM 5081 2HA GLY A 490 14.900 51.818 −23.134 1.000.00 H ATOM 5082 N LYS A 491 11.899 50.570 −22.963 1.00 0.00 N ATOM 5083CA LYS A 491 10.905 49.807 −23.708 1.00 0.00 C ATOM 5084 C LYS A 4919.733 50.767 −23.884 1.00 0.00 C ATOM 5085 O LYS A 491 9.784 51.618−24.766 1.00 0.00 O ATOM 5086 CB LYS A 491 10.517 48.494 −22.993 1.000.00 C ATOM 5087 CG LYS A 491 11.677 47.523 −22.722 1.00 0.00 C ATOM5088 CD LYS A 491 12.290 46.927 −24.001 1.00 0.00 C ATOM 5089 CE LYS A491 13.647 46.264 −23.723 1.00 0.00 C ATOM 5090 NZ LYS A 491 14.60147.203 −23.099 1.00 0.00 N1+ ATOM 5091 H LYS A 491 11.530 51.194 −22.2601.00 0.00 H ATOM 5092 HA LYS A 491 11.343 49.452 −24.641 1.00 0.00 HATOM 5093 1HB LYS A 491 10.076 48.725 −22.023 1.00 0.00 H ATOM 5094 2HBLYS A 491 9.794 47.949 −23.599 1.00 0.00 H ATOM 5095 1HG LYS A 49112.473 48.045 −22.192 1.00 0.00 H ATOM 5096 2HG LYS A 491 11.320 46.691−22.114 1.00 0.00 H ATOM 5097 1HD LYS A 491 11.617 46.174 −24.411 1.000.00 H ATOM 5098 2HD LYS A 491 12.439 47.719 −24.735 1.00 0.00 H ATOM5099 1HE LYS A 491 13.507 45.420 −23.047 1.00 0.00 H ATOM 5100 2HE LYS A491 14.078 45.911 −24.660 1.00 0.00 H ATOM 5101 1HZ LYS A 491 15.47946.732 −22.932 1.00 0.00 H ATOM 5102 2HZ LYS A 491 14.754 47.988 −23.7171.00 0.00 H ATOM 5103 3HZ LYS A 491 14.225 47.534 −22.222 1.00 0.00 HATOM 5104 N SER A 492 8.742 50.710 −22.996 1.00 0.00 N ATOM 5105 CA SERA 492 7.901 51.852 −22.700 1.00 0.00 C ATOM 5106 C SER A 492 8.81053.078 −22.490 1.00 0.00 C ATOM 5107 O SER A 492 9.715 52.993 −21.6581.00 0.00 O ATOM 5108 CB SER A 492 7.163 51.525 −21.390 1.00 0.00 C ATOM5109 OG SER A 492 6.715 50.171 −21.362 1.00 0.00 O ATOM 5110 H SER A 4928.555 49.849 −22.501 1.00 0.00 H ATOM 5111 HA SER A 492 7.247 52.052−23.548 1.00 0.00 H ATOM 5112 1HB SER A 492 7.834 51.682 −20.545 1.000.00 H ATOM 5113 2HB SER A 492 6.294 52.175 −21.290 1.00 0.00 H ATOM5114 HG SER A 492 6.260 50.000 −20.534 1.00 0.00 H ATOM 5115 N PRO A 4938.609 54.206 −23.184 1.00 0.00 N ATOM 5116 CA PRO A 493 9.433 55.396−23.002 1.00 0.00 C ATOM 5117 C PRO A 493 8.709 56.375 −22.066 1.00 0.00C ATOM 5118 O PRO A 493 9.104 57.533 −21.920 1.00 0.00 O ATOM 5119 CBPRO A 493 9.598 55.962 −24.412 1.00 0.00 C ATOM 5120 CG PRO A 493 8.25455.636 −25.067 1.00 0.00 C ATOM 5121 CD PRO A 493 7.852 54.304 −24.4271.00 0.00 C ATOM 5122 HA PRO A 493 10.391 55.112 −22.566 1.00 0.00 HATOM 5123 1HB PRO A 493 9.788 57.034 −24.354 1.00 0.00 H ATOM 5124 2HBPRO A 493 10.436 55.472 −24.906 1.00 0.00 H ATOM 5125 1HG PRO A 4937.540 56.430 −24.849 1.00 0.00 H ATOM 5126 2HG PRO A 493 8.385 55.552−26.146 1.00 0.00 H ATOM 5127 1HD PRO A 493 8.107 53.465 −25.074 1.000.00 H ATOM 5128 2HD PRO A 493 6.785 54.281 −24.206 1.00 0.00 H ATOM5129 N ILE A 494 7.650 55.869 −21.433 1.00 0.00 N ATOM 5130 CA ILE A 4946.713 56.548 −20.560 1.00 0.00 C ATOM 5131 C ILE A 494 6.493 55.599−19.376 1.00 0.00 C ATOM 5132 O ILE A 494 6.607 54.378 −19.522 1.00 0.00O ATOM 5133 CB ILE A 494 5.402 56.825 −21.330 1.00 0.00 C ATOM 5134 CG1ILE A 494 5.639 57.841 −22.466 1.00 0.00 C ATOM 5135 CG2 ILE A 494 4.30957.353 −20.387 1.00 0.00 C ATOM 5136 CD1 ILE A 494 4.507 57.863 −23.4981.00 0.00 C ATOM 5137 H ILE A 494 7.420 54.891 −21.536 1.00 0.00 H ATOM5138 HA ILE A 494 7.134 57.502 −20.245 1.00 0.00 H ATOM 5139 HB ILE A494 5.010 55.891 −21.730 1.00 0.00 H ATOM 5140 1HG1 ILE A 494 5.72258.843 −22.047 1.00 0.00 H ATOM 5141 2HG1 ILE A 494 6.560 57.589 −22.9931.00 0.00 H ATOM 5142 1HG2 ILE A 494 3.398 57.540 −20.956 1.00 0.00 HATOM 5143 2HG2 ILE A 494 4.108 56.613 −19.613 1.00 0.00 H ATOM 5144 3HG2ILE A 494 4.645 58.281 −19.924 1.00 0.00 H ATOM 5145 1HD1 ILE A 4944.734 58.598 −24.271 1.00 0.00 H ATOM 5146 2HD1 ILE A 494 4.409 56.877−23.953 1.00 0.00 H ATOM 5147 3HD1 ILE A 494 3.572 58.131 −23.007 1.000.00 H ATOM 5148 N LEU A 495 6.205 56.153 −18.202 1.00 0.00 N ATOM 5149CA LEU A 495 6.095 55.440 −16.942 1.00 0.00 C ATOM 5150 C LEU A 4955.222 56.300 −16.032 1.00 0.00 C ATOM 5151 O LEU A 495 5.254 57.525−16.142 1.00 0.00 O ATOM 5152 CB LEU A 495 7.511 55.253 −16.364 1.000.00 C ATOM 5153 CG LEU A 495 7.605 54.813 −14.891 1.00 0.00 C ATOM 5154CD1 LEU A 495 7.022 53.419 −14.662 1.00 0.00 C ATOM 5155 CD2 LEU A 4959.072 54.768 −14.445 1.00 0.00 C ATOM 5156 H LEU A 495 6.042 57.148−18.140 1.00 0.00 H ATOM 5157 HA LEU A 495 5.642 54.463 −17.115 1.000.00 H ATOM 5158 1HB LEU A 495 8.039 54.488 −16.934 1.00 0.00 H ATOM5159 2HB LEU A 495 8.056 56.194 −16.427 1.00 0.00 H ATOM 5160 HG LEU A495 7.043 55.509 −14.267 1.00 0.00 H ATOM 5161 1HD1 LEU A 495 7.11253.156 −13.608 1.00 0.00 H ATOM 5162 2HD1 LEU A 495 5.971 53.412 −14.9491.00 0.00 H ATOM 5163 3HD1 LEU A 495 7.568 52.693 −15.265 1.00 0.00 HATOM 5164 1HD2 LEU A 495 9.126 54.456 −13.402 1.00 0.00 H ATOM 5165 2HD2LEU A 495 9.619 54.057 −15.065 1.00 0.00 H ATOM 5166 3HD2 LEU A 4959.515 55.758 −14.551 1.00 0.00 H ATOM 5167 N VAL A 496 4.473 55.669−15.131 1.00 0.00 N ATOM 5168 CA VAL A 496 3.740 56.328 −14.062 1.000.00 C ATOM 5169 C VAL A 496 4.296 55.760 −12.748 1.00 0.00 C ATOM 5170O VAL A 496 4.567 54.557 −12.672 1.00 0.00 O ATOM 5171 CB VAL A 4962.230 56.061 −14.227 1.00 0.00 C ATOM 5172 CG1 VAL A 496 1.408 56.878−13.225 1.00 0.00 C ATOM 5173 CG2 VAL A 496 1.727 56.326 −15.655 1.000.00 C ATOM 5174 H VAL A 496 4.386 54.663 −15.162 1.00 0.00 H ATOM 5175HA VAL A 496 3.874 57.407 −14.140 1.00 0.00 H ATOM 5176 HB VAL A 4962.037 54.992 −14.133 1.00 0.00 H ATOM 5177 1HG1 VAL A 496 0.348 56.668−13.367 1.00 0.00 H ATOM 5178 2HG1 VAL A 496 1.698 56.608 −12.210 1.000.00 H ATOM 5179 3HG1 VAL A 496 1.591 57.941 −13.385 1.00 0.00 H ATOM5180 1HG2 VAL A 496 0.658 56.121 −15.709 1.00 0.00 H ATOM 5181 2HG2 VALA 496 1.910 57.369 −15.917 1.00 0.00 H ATOM 5182 3HG2 VAL A 496 2.25755.679 −16.354 1.00 0.00 H ATOM 5183 N ALA A 497 4.501 56.585 −11.7181.00 0.00 N ATOM 5184 CA ALA A 497 5.113 56.142 −10.471 1.00 0.00 C ATOM5185 C ALA A 497 4.557 56.913 −9.275 1.00 0.00 C ATOM 5186 O ALA A 4974.336 58.119 −9.358 1.00 0.00 O ATOM 5187 CB ALA A 497 6.630 56.326−10.544 1.00 0.00 C ATOM 5188 H ALA A 497 4.230 57.555 −11.787 1.00 0.00H ATOM 5189 HA ALA A 497 4.937 55.074 −10.338 1.00 0.00 H ATOM 5190 1HBALA A 497 7.083 55.994 −9.610 1.00 0.00 H ATOM 5191 2HB ALA A 497 7.02955.737 −11.371 1.00 0.00 H ATOM 5192 3HB ALA A 497 6.862 57.379 −10.7051.00 0.00 H ATOM 5193 N THR A 498 4.358 56.207 −8.163 1.00 0.00 N ATOM5194 CA THR A 498 3.839 56.762 −6.927 1.00 0.00 C ATOM 5195 C THR A 4985.010 57.258 −6.078 1.00 0.00 C ATOM 5196 O THR A 498 5.941 56.480−5.849 1.00 0.00 O ATOM 5197 CB THR A 498 3.076 55.646 −6.205 1.00 0.00C ATOM 5198 CG2 THR A 498 1.724 55.377 −6.872 1.00 0.00 C ATOM 5199 OG1THR A 498 3.875 54.474 −6.202 1.00 0.00 O ATOM 5200 H THR A 498 4.57355.221 −8.145 1.00 0.00 H ATOM 5201 HA THR A 498 3.169 57.592 −7.1541.00 0.00 H ATOM 5202 HB THR A 498 2.934 55.919 −5.160 1.00 0.00 H ATOM5203 1HG2 THR A 498 1.206 54.581 −6.338 1.00 0.00 H ATOM 5204 2HG2 THR A498 1.119 56.284 −6.847 1.00 0.00 H ATOM 5205 3HG2 THR A 498 1.88355.076 −7.908 1.00 0.00 H ATOM 5206 HG1 THR A 498 3.405 53.768 −5.7521.00 0.00 H ATOM 5207 N ALA A 499 4.954 58.508 −5.617 1.00 0.00 N ATOM5208 CA ALA A 499 5.856 59.125 −4.655 1.00 0.00 C ATOM 5209 C ALA A 4996.407 58.140 −3.618 1.00 0.00 C ATOM 5210 O ALA A 499 7.618 58.097−3.370 1.00 0.00 O ATOM 5211 CB ALA A 499 5.132 60.281 −3.963 1.00 0.00C ATOM 5212 H ALA A 499 4.227 59.132 −5.938 1.00 0.00 H ATOM 5213 HA ALAA 499 6.676 59.611 −5.185 1.00 0.00 H ATOM 5214 1HB ALA A 499 5.80160.749 −3.241 1.00 0.00 H ATOM 5215 2HB ALA A 499 4.828 61.017 −4.7071.00 0.00 H ATOM 5216 3HB ALA A 499 4.250 59.900 −3.447 1.00 0.00 H ATOM5217 N VAL A 500 5.525 57.358 −2.993 1.00 0.00 N ATOM 5218 CA VAL A 5005.854 56.450 −1.904 1.00 0.00 C ATOM 5219 C VAL A 500 6.912 55.425−2.335 1.00 0.00 C ATOM 5220 O VAL A 500 7.544 54.779 −1.503 1.00 0.00 OATOM 5221 CB VAL A 500 4.574 55.792 −1.354 1.00 0.00 C ATOM 5222 CG1 VALA 500 4.048 54.683 −2.274 1.00 0.00 C ATOM 5223 CG2 VAL A 500 4.78755.227 0.057 1.00 0.00 C ATOM 5224 H VAL A 500 4.553 57.371 −3.270 1.000.00 H ATOM 5225 HA VAL A 500 6.147 57.027 −1.027 1.00 0.00 H ATOM 5226HB VAL A 500 3.812 56.555 −1.194 1.00 0.00 H ATOM 5227 1HG1 VAL A 5003.145 54.250 −1.842 1.00 0.00 H ATOM 5228 2HG1 VAL A 500 3.817 55.102−3.253 1.00 0.00 H ATOM 5229 3HG1 VAL A 500 4.806 53.908 −2.380 1.000.00 H ATOM 5230 1HG2 VAL A 500 3.862 54.771 0.410 1.00 0.00 H ATOM 52312HG2 VAL A 500 5.576 54.476 0.033 1.00 0.00 H ATOM 5232 3HG2 VAL A 5005.075 56.034 0.732 1.00 0.00 H ATOM 5233 N ALA A 501 7.106 55.258 −3.6421.00 0.00 N ATOM 5234 CA ALA A 501 8.159 54.451 −4.208 1.00 0.00 C ATOM5235 C ALA A 501 8.665 55.141 −5.472 1.00 0.00 C ATOM 5236 O ALA A 5018.765 54.521 −6.533 1.00 0.00 O ATOM 5237 CB ALA A 501 7.632 53.045−4.486 1.00 0.00 C ATOM 5238 H ALA A 501 6.494 55.712 −4.306 1.00 0.00 HATOM 5239 HA ALA A 501 8.948 54.312 −3.469 1.00 0.00 H ATOM 5240 1HB ALAA 501 8.428 52.436 −4.914 1.00 0.00 H ATOM 5241 2HB ALA A 501 7.29052.594 −3.554 1.00 0.00 H ATOM 5242 3HB ALA A 501 6.800 53.100 −5.1891.00 0.00 H ATOM 5243 N ALA A 502 9.007 56.422 −5.342 1.00 0.00 N ATOM5244 CA ALA A 502 9.738 57.177 −6.347 1.00 0.00 C ATOM 5245 C ALA A 50210.956 57.853 −5.708 1.00 0.00 C ATOM 5246 O ALA A 502 11.690 58.578−6.377 1.00 0.00 O ATOM 5247 CB ALA A 502 8.815 58.195 −7.007 1.00 0.00C ATOM 5248 H ALA A 502 8.757 56.929 −4.505 1.00 0.00 H ATOM 5249 HA ALAA 502 10.024 56.514 −7.164 1.00 0.00 H ATOM 5250 1HB ALA A 502 9.37058.757 −7.759 1.00 0.00 H ATOM 5251 2HB ALA A 502 7.983 57.677 −7.4841.00 0.00 H ATOM 5252 3HB ALA A 502 8.430 58.881 −6.253 1.00 0.00 H ATOM5253 N ARG A 503 11.181 57.585 −4.421 1.00 0.00 N ATOM 5254 CA ARG A 50312.491 57.676 −3.801 1.00 0.00 C ATOM 5255 C ARG A 503 13.014 56.249−3.966 1.00 0.00 C ATOM 5256 O ARG A 503 12.482 55.326 −3.350 1.00 0.00O ATOM 5257 CB ARG A 503 12.353 58.124 −2.329 1.00 0.00 C ATOM 5258 CGARG A 503 11.600 59.464 −2.260 1.00 0.00 C ATOM 5259 CD ARG A 503 11.70460.241 −0.937 1.00 0.00 C ATOM 5260 NE ARG A 503 10.518 61.107 −0.7211.00 0.00 N ATOM 5261 CZ ARG A 503 10.081 61.576 0.465 1.00 0.00 C ATOM5262 NH1 ARG A 503 10.816 61.416 1.555 1.00 0.00 N1+ ATOM 5263 NH2 ARG A503 8.889 62.158 0.573 1.00 0.00 N ATOM 5264 H ARG A 503 10.417 57.303−3.823 1.00 0.00 H ATOM 5265 HA ARG A 503 13.086 58.431 −4.315 1.00 0.00H ATOM 5266 1HB ARG A 503 11.799 57.370 −1.769 1.00 0.00 H ATOM 5267 2HBARG A 503 13.344 58.245 −1.891 1.00 0.00 H ATOM 5268 1HG ARG A 50311.980 60.135 −3.030 1.00 0.00 H ATOM 5269 2HG ARG A 503 10.536 59.292−2.421 1.00 0.00 H ATOM 5270 1HD ARG A 503 11.773 59.538 −0.107 1.000.00 H ATOM 5271 2HD ARG A 503 12.593 60.871 −0.955 1.00 0.00 H ATOM5272 HE ARG A 503 10.024 61.342 −1.570 1.00 0.00 H ATOM 5273 1HH1 ARG A503 10.486 61.768 2.442 1.00 0.00 H ATOM 5274 2HH1 ARG A 503 11.70660.943 1.499 1.00 0.00 H ATOM 5275 1HH2 ARG A 503 8.576 62.504 1.4691.00 0.00 H ATOM 5276 2HH2 ARG A 503 8.298 62.255 −0.240 1.00 0.00 HATOM 5277 N GLY A 504 13.930 56.017 −4.906 1.00 0.00 N ATOM 5278 CA GLYA 504 14.085 54.688 −5.471 1.00 0.00 C ATOM 5279 C GLY A 504 15.13154.655 −6.582 1.00 0.00 C ATOM 5280 O GLY A 504 16.243 55.148 −6.4061.00 0.00 O ATOM 5281 H GLY A 504 14.523 56.768 −5.231 1.00 0.00 H ATOM5282 1HA GLY A 504 14.397 53.995 −4.690 1.00 0.00 H ATOM 5283 2HA GLY A504 13.134 54.357 −5.890 1.00 0.00 H ATOM 5284 N LEU A 505 14.798 54.060−7.728 1.00 0.00 N ATOM 5285 CA LEU A 505 15.719 53.986 −8.851 1.00 0.00C ATOM 5286 C LEU A 505 15.597 55.300 −9.611 1.00 0.00 C ATOM 5287 O LEUA 505 14.571 55.548 −10.254 1.00 0.00 O ATOM 5288 CB LEU A 505 15.41452.777 −9.757 1.00 0.00 C ATOM 5289 CG LEU A 505 16.459 51.657 −9.6551.00 0.00 C ATOM 5290 CD1 LEU A 505 15.844 50.306 −10.042 1.00 0.00 CATOM 5291 CD2 LEU A 505 17.631 51.957 −10.598 1.00 0.00 C ATOM 5292 HLEU A 505 13.884 53.644 −7.835 1.00 0.00 H ATOM 5293 HA LEU A 505 16.72953.809 −8.481 1.00 0.00 H ATOM 5294 1HB LEU A 505 14.450 52.350 −9.4821.00 0.00 H ATOM 5295 2HB LEU A 505 15.384 53.101 −10.797 1.00 0.00 HATOM 5296 HG LEU A 505 16.829 51.596 −8.631 1.00 0.00 H ATOM 5297 1HD1LEU A 505 16.601 49.526 −9.963 1.00 0.00 H ATOM 5298 2HD1 LEU A 50515.016 50.078 −9.371 1.00 0.00 H ATOM 5299 3HD1 LEU A 505 15.478 50.354−11.067 1.00 0.00 H ATOM 5300 1HD2 LEU A 505 18.371 51.160 −10.524 1.000.00 H ATOM 5301 2HD2 LEU A 505 17.266 52.018 −11.623 1.00 0.00 H ATOM5302 3HD2 LEU A 505 18.089 52.905 −10.318 1.00 0.00 H ATOM 5303 N ASP A506 16.649 56.110 −9.536 1.00 0.00 N ATOM 5304 CA ASP A 506 16.77357.356 −10.267 1.00 0.00 C ATOM 5305 C ASP A 506 16.659 57.073 −11.7681.00 0.00 C ATOM 5306 O ASP A 506 16.782 55.936 −12.229 1.00 0.00 O ATOM5307 CB ASP A 506 18.094 58.042 −9.890 1.00 0.00 C ATOM 5308 CG ASP A506 18.215 59.491 −10.334 1.00 0.00 C ATOM 5309 OD1 ASP A 506 19.22260.127 −9.973 1.00 0.00 O ATOM 5310 OD2 ASP A 506 17.320 60.033 −11.0171.00 0.00 O1− ATOM 5311 H ASP A 506 17.429 55.871 −8.940 1.00 0.00 HATOM 5312 HA ASP A 506 16.022 58.062 −9.912 1.00 0.00 H ATOM 5313 1HBASP A 506 18.210 58.037 −8.806 1.00 0.00 H ATOM 5314 2HB ASP A 50618.926 57.505 −10.346 1.00 0.00 H ATOM 5315 N ILE A 507 16.372 58.120−12.522 1.00 0.00 N ATOM 5316 CA ILE A 507 15.978 58.094 −13.909 1.000.00 C ATOM 5317 C ILE A 507 16.858 59.059 −14.704 1.00 0.00 C ATOM 5318O ILE A 507 17.087 58.823 −15.887 1.00 0.00 O ATOM 5319 CB ILE A 50714.483 58.445 −14.000 1.00 0.00 C ATOM 5320 CG1 ILE A 507 14.206 59.860−13.451 1.00 0.00 C ATOM 5321 CG2 ILE A 507 13.644 57.388 −13.264 1.000.00 C ATOM 5322 CD1 ILE A 507 12.718 60.203 −13.419 1.00 0.00 C ATOM5323 H ILE A 507 16.419 59.051 −12.133 1.00 0.00 H ATOM 5324 HA ILE A507 16.043 57.073 −14.286 1.00 0.00 H ATOM 5325 HB ILE A 507 14.14758.342 −15.032 1.00 0.00 H ATOM 5326 1HG1 ILE A 507 14.587 59.936−12.433 1.00 0.00 H ATOM 5327 2HG1 ILE A 507 14.704 60.598 −14.080 1.000.00 H ATOM 5328 1HG2 ILE A 507 12.588 57.647 −13.335 1.00 0.00 H ATOM5329 2HG2 ILE A 507 13.810 56.411 −13.718 1.00 0.00 H ATOM 5330 3HG2 ILEA 507 13.940 57.354 −12.215 1.00 0.00 H ATOM 5331 1HD1 ILE A 507 12.58561.211 −13.023 1.00 0.00 H ATOM 5332 2HD1 ILE A 507 12.311 60.154−14.429 1.00 0.00 H ATOM 5333 3HD1 ILE A 507 12.194 59.492 −12.781 1.000.00 H ATOM 5334 N SER A 508 17.358 60.120 −14.059 1.00 0.00 N ATOM 5335CA SER A 508 18.363 61.038 −14.579 1.00 0.00 C ATOM 5336 C SER A 50818.024 61.725 −15.915 1.00 0.00 C ATOM 5337 O SER A 508 17.802 62.937−15.955 1.00 0.00 O ATOM 5338 CB SER A 508 19.724 60.337 −14.579 1.000.00 C ATOM 5339 OG SER A 508 20.046 59.964 −13.251 1.00 0.00 O ATOM5340 H SER A 508 17.038 60.342 −13.127 1.00 0.00 H ATOM 5341 HA SER A508 18.654 61.740 −13.797 1.00 0.00 H ATOM 5342 1HB SER A 508 19.67659.450 −15.210 1.00 0.00 H ATOM 5343 2HB SER A 508 20.483 61.017 −14.9661.00 0.00 H ATOM 5344 HG SER A 508 20.899 59.523 −13.240 1.00 0.00 HATOM 5345 N ASN A 509 18.055 60.975 −17.016 1.00 0.00 N ATOM 5346 CA ASNA 509 17.932 61.459 −18.388 1.00 0.00 C ATOM 5347 C ASN A 509 16.46661.433 −18.827 1.00 0.00 C ATOM 5348 O ASN A 509 16.152 61.579 −20.0051.00 0.00 O ATOM 5349 CB ASN A 509 18.799 60.590 −19.310 1.00 0.00 CATOM 5350 CG ASN A 509 18.809 61.076 −20.761 1.00 0.00 C ATOM 5351 ND2ASN A 509 18.703 60.161 −21.721 1.00 0.00 N ATOM 5352 OD1 ASN A 50918.930 62.266 −21.042 1.00 0.00 O ATOM 5353 H ASN A 509 18.172 59.974−16.942 1.00 0.00 H ATOM 5354 HA ASN A 509 18.339 62.469 −18.455 1.000.00 H ATOM 5355 1HB ASN A 509 19.829 60.597 −18.954 1.00 0.00 H ATOM5356 2HB ASN A 509 18.420 59.568 −19.308 1.00 0.00 H ATOM 5357 1HD2 ASNA 509 18.706 60.444 −22.690 1.00 0.00 H ATOM 5358 2HD2 ASN A 509 18.62059.184 −21.480 1.00 0.00 H ATOM 5359 N VAL A 510 15.555 61.257 −17.8731.00 0.00 N ATOM 5360 CA VAL A 510 14.177 61.671 −18.060 1.00 0.00 CATOM 5361 C VAL A 510 14.204 63.194 −18.059 1.00 0.00 C ATOM 5362 O VALA 510 14.877 63.801 −17.226 1.00 0.00 O ATOM 5363 CB VAL A 510 13.29361.081 −16.953 1.00 0.00 C ATOM 5364 CG1 VAL A 510 11.907 61.734 −16.8501.00 0.00 C ATOM 5365 CG2 VAL A 510 13.124 59.587 −17.245 1.00 0.00 CATOM 5366 H VAL A 510 15.817 60.828 −16.997 1.00 0.00 H ATOM 5367 HA VALA 510 13.791 61.244 −18.986 1.00 0.00 H ATOM 5368 HB VAL A 510 13.79261.195 −15.991 1.00 0.00 H ATOM 5369 1HG1 VAL A 510 11.342 61.263−16.045 1.00 0.00 H ATOM 5370 2HG1 VAL A 510 12.020 62.797 −16.639 1.000.00 H ATOM 5371 3HG1 VAL A 510 11.373 61.605 −17.791 1.00 0.00 H ATOM5372 1HG2 VAL A 510 12.499 59.135 −16.475 1.00 0.00 H ATOM 5373 2HG2 VALA 510 12.651 59.458 −18.218 1.00 0.00 H ATOM 5374 3HG2 VAL A 510 14.10159.104 −17.249 1.00 0.00 H ATOM 5375 N LYS A 511 13.523 63.801 −19.0221.00 0.00 N ATOM 5376 CA LYS A 511 13.549 65.225 −19.316 1.00 0.00 CATOM 5377 C LYS A 511 12.113 65.667 −19.586 1.00 0.00 C ATOM 5378 O LYSA 511 11.861 66.612 −20.328 1.00 0.00 O ATOM 5379 CB LYS A 511 14.48565.465 −20.506 1.00 0.00 C ATOM 5380 CG LYS A 511 15.933 65.190 −20.0731.00 0.00 C ATOM 5381 CD LYS A 511 16.934 65.243 −21.226 1.00 0.00 CATOM 5382 CE LYS A 511 16.615 64.190 −22.293 1.00 0.00 C ATOM 5383 NZLYS A 511 17.819 63.776 −23.024 1.00 0.00 N1+ ATOM 5384 H LYS A 51112.920 63.265 −19.629 1.00 0.00 H ATOM 5385 HA LYS A 511 14.004 65.761−18.483 1.00 0.00 H ATOM 5386 1HB LYS A 511 14.215 64.796 −21.322 1.000.00 H ATOM 5387 2HB LYS A 511 14.393 66.499 −20.839 1.00 0.00 H ATOM5388 1HG LYS A 511 16.241 65.935 −19.340 1.00 0.00 H ATOM 5389 2HG LYS A511 15.998 64.197 −19.630 1.00 0.00 H ATOM 5390 1HD LYS A 511 16.90166.228 −21.692 1.00 0.00 H ATOM 5391 2HD LYS A 511 17.937 65.055 −20.8451.00 0.00 H ATOM 5392 1HE LYS A 511 16.183 63.309 −21.817 1.00 0.00 HATOM 5393 2HE LYS A 511 15.903 64.601 −23.009 1.00 0.00 H ATOM 5394 1HZLYS A 511 17.572 63.084 −23.717 1.00 0.00 H ATOM 5395 2HZ LYS A 51118.228 64.579 −23.482 1.00 0.00 H ATOM 5396 3HZ LYS A 511 18.487 63.382−22.378 1.00 0.00 H ATOM 5397 N HIS A 512 11.168 64.954 −18.976 1.000.00 N ATOM 5398 CA HIS A 512 9.847 65.473 −18.714 1.00 0.00 C ATOM 5399C HIS A 512 9.274 64.706 −17.523 1.00 0.00 C ATOM 5400 O HIS A 512 9.03563.502 −17.613 1.00 0.00 O ATOM 5401 CB HIS A 512 8.941 65.376 −19.9501.00 0.00 C ATOM 5402 CG HIS A 512 7.733 66.275 −19.858 1.00 0.00 C ATOM5403 CD2 HIS A 512 7.419 67.299 −18.994 1.00 0.00 C ATOM 5404 ND1 HIS A512 6.667 66.213 −20.753 1.00 0.00 N ATOM 5405 CE1 HIS A 512 5.85767.251 −20.489 1.00 0.00 C ATOM 5406 NE2 HIS A 512 6.261 67.925 −19.4151.00 0.00 N ATOM 5407 H HIS A 512 11.363 64.009 −18.677 1.00 0.00 H ATOM5408 HA HIS A 512 9.905 66.548 −18.543 1.00 0.00 H ATOM 5409 1HB HIS A512 9.505 65.664 −20.837 1.00 0.00 H ATOM 5410 2HB HIS A 512 8.58864.351 −20.062 1.00 0.00 H ATOM 5411 HD2 HIS A 512 8.051 67.500 −18.1431.00 0.00 H ATOM 5412 HD1 HIS A 512 6.624 65.470 −21.436 1.00 0.00 HATOM 5413 HE1 HIS A 512 5.004 67.445 −21.121 1.00 0.00 H ATOM 5414 N VALA 513 9.065 65.394 −16.407 1.00 0.00 N ATOM 5415 CA VAL A 513 8.25164.911 −15.309 1.00 0.00 C ATOM 5416 C VAL A 513 6.906 65.608 −15.4521.00 0.00 C ATOM 5417 O VAL A 513 6.859 66.809 −15.712 1.00 0.00 O ATOM5418 CB VAL A 513 8.923 65.201 −13.955 1.00 0.00 C ATOM 5419 CG1 VAL A513 7.926 65.132 −12.789 1.00 0.00 C ATOM 5420 CG2 VAL A 513 10.02564.163 −13.723 1.00 0.00 C ATOM 5421 H VAL A 513 9.485 66.306 −16.2901.00 0.00 H ATOM 5422 HA VAL A 513 8.178 63.824 −15.361 1.00 0.00 H ATOM5423 HB VAL A 513 9.360 66.200 −13.973 1.00 0.00 H ATOM 5424 1HG1 VAL A513 8.445 65.344 −11.854 1.00 0.00 H ATOM 5425 2HG1 VAL A 513 7.13765.868 −12.940 1.00 0.00 H ATOM 5426 3HG1 VAL A 513 7.489 64.135 −12.7431.00 0.00 H ATOM 5427 1HG2 VAL A 513 10.511 64.357 −12.766 1.00 0.00 HATOM 5428 2HG2 VAL A 513 9.588 63.165 −13.712 1.00 0.00 H ATOM 5429 3HG2VAL A 513 10.762 64.229 −14.524 1.00 0.00 H ATOM 5430 N ILE A 514 5.82664.854 −15.289 1.00 0.00 N ATOM 5431 CA ILE A 514 4.475 65.366 −15.3371.00 0.00 C ATOM 5432 C ILE A 514 3.866 65.009 −13.983 1.00 0.00 C ATOM5433 O ILE A 514 3.528 63.853 −13.733 1.00 0.00 O ATOM 5434 CB ILE A 5143.728 64.733 −16.522 1.00 0.00 C ATOM 5435 CG1 ILE A 514 4.446 65.040−17.852 1.00 0.00 C ATOM 5436 CG2 ILE A 514 2.290 65.270 −16.560 1.000.00 C ATOM 5437 CD1 ILE A 514 4.097 64.016 −18.932 1.00 0.00 C ATOM5438 H ILE A 514 5.923 63.863 −15.119 1.00 0.00 H ATOM 5439 HA ILE A 5144.500 66.439 −15.527 1.00 0.00 H ATOM 5440 HB ILE A 514 3.661 63.655−16.375 1.00 0.00 H ATOM 5441 1HG1 ILE A 514 4.148 66.027 −18.207 1.000.00 H ATOM 5442 2HG1 ILE A 514 5.524 65.021 −17.697 1.00 0.00 H ATOM5443 1HG2 ILE A 514 1.757 64.823 −17.400 1.00 0.00 H ATOM 5444 2HG2 ILEA 514 1.782 65.016 −15.631 1.00 0.00 H ATOM 5445 3HG2 ILE A 514 2.31066.353 −16.679 1.00 0.00 H ATOM 5446 1HD1 ILE A 514 4.621 64.266 −19.8541.00 0.00 H ATOM 5447 2HD1 ILE A 514 4.399 63.022 −18.601 1.00 0.00 HATOM 5448 3HD1 ILE A 514 3.022 64.028 −19.111 1.00 0.00 H ATOM 5449 NASN A 515 3.760 65.977 −13.078 1.00 0.00 N ATOM 5450 CA ASN A 515 3.19365.709 −11.767 1.00 0.00 C ATOM 5451 C ASN A 515 1.682 65.684 −11.9381.00 0.00 C ATOM 5452 O ASN A 515 1.066 66.724 −12.165 1.00 0.00 O ATOM5453 CB ASN A 515 3.607 66.762 −10.733 1.00 0.00 C ATOM 5454 CG ASN A515 5.102 66.749 −10.450 1.00 0.00 C ATOM 5455 ND2 ASN A 515 5.75067.908 −10.451 1.00 0.00 N ATOM 5456 OD1 ASN A 515 5.692 65.697 −10.2251.00 0.00 O ATOM 5457 H ASN A 515 4.074 66.911 −13.299 1.00 0.00 H ATOM5458 HA ASN A 515 3.578 64.760 −11.391 1.00 0.00 H ATOM 5459 1HB ASN A515 3.345 67.755 −11.101 1.00 0.00 H ATOM 5460 2HB ASN A 515 3.08766.574 −9.794 1.00 0.00 H ATOM 5461 1HD2 ASN A 515 6.742 67.933 −10.2661.00 0.00 H ATOM 5462 2HD2 ASN A 515 5.250 68.766 −10.636 1.00 0.00 HATOM 5463 N PHE A 516 1.093 64.497 −11.835 1.00 0.00 N ATOM 5464 CA PHEA 516 −0.340 64.301 −11.766 1.00 0.00 C ATOM 5465 C PHE A 516 −0.78464.653 −10.350 1.00 0.00 C ATOM 5466 O PHE A 516 −1.845 65.250 −10.1691.00 0.00 O ATOM 5467 CB PHE A 516 −0.642 62.839 −12.106 1.00 0.00 CATOM 5468 CG PHE A 516 −2.103 62.445 −12.225 1.00 0.00 C ATOM 5469 CD1PHE A 516 −2.658 62.151 −13.487 1.00 0.00 C ATOM 5470 CD2 PHE A 516−2.919 62.325 −11.082 1.00 0.00 C ATOM 5471 CE1 PHE A 516 −3.998 61.742−13.605 1.00 0.00 C ATOM 5472 CE2 PHE A 516 −4.261 61.928 −11.199 1.000.00 C ATOM 5473 CZ PHE A 516 −4.804 61.637 −12.461 1.00 0.00 C ATOM5474 H PHE A 516 1.653 63.657 −11.801 1.00 0.00 H ATOM 5475 HA PHE A 516−0.831 64.937 −12.502 1.00 0.00 H ATOM 5476 1HB PHE A 516 −0.194 62.589−13.068 1.00 0.00 H ATOM 5477 2HB PHE A 516 −0.228 62.192 −11.333 1.000.00 H ATOM 5478 HD1 PHE A 516 −2.053 62.239 −14.378 1.00 0.00 H ATOM5479 HD2 PHE A 516 −2.514 62.540 −10.104 1.00 0.00 H ATOM 5480 HE1 PHE A516 −4.408 61.508 −14.577 1.00 0.00 H ATOM 5481 HE2 PHE A 516 −4.87961.845 −10.318 1.00 0.00 H ATOM 5482 HZ PHE A 516 −5.837 61.334 −12.5531.00 0.00 H ATOM 5483 N ASP A 517 0.049 64.288 −9.373 1.00 0.00 N ATOM5484 CA ASP A 517 −0.114 64.659 −7.978 1.00 0.00 C ATOM 5485 C ASP A 5171.172 65.377 −7.568 1.00 0.00 C ATOM 5486 O ASP A 517 2.277 64.825−7.655 1.00 0.00 O ATOM 5487 CB ASP A 517 −0.334 63.437 −7.074 1.00 0.00C ATOM 5488 CG ASP A 517 −1.627 62.689 −7.349 1.00 0.00 C ATOM 5489 OD1ASP A 517 −2.702 63.325 −7.287 1.00 0.00 O ATOM 5490 OD2 ASP A 517−1.539 61.462 −7.589 1.00 0.00 O1− ATOM 5491 H ASP A 517 0.855 63.716−9.584 1.00 0.00 H ATOM 5492 HA ASP A 517 −0.976 65.319 −7.876 1.00 0.00H ATOM 5493 1HB ASP A 517 0.483 62.729 −7.215 1.00 0.00 H ATOM 5494 2HBASP A 517 −0.362 63.756 −6.032 1.00 0.00 H ATOM 5495 N LEU A 518 1.03566.612 −7.100 1.00 0.00 N ATOM 5496 CA LEU A 518 2.109 67.337 −6.4471.00 0.00 C ATOM 5497 C LEU A 518 2.206 66.800 −5.013 1.00 0.00 C ATOM5498 O LEU A 518 1.298 66.109 −4.549 1.00 0.00 O ATOM 5499 CB LEU A 5181.809 68.841 −6.546 1.00 0.00 C ATOM 5500 CG LEU A 518 2.370 69.457−7.835 1.00 0.00 C ATOM 5501 CD1 LEU A 518 1.668 70.796 −8.069 1.00 0.00C ATOM 5502 CD2 LEU A 518 3.887 69.683 −7.765 1.00 0.00 C ATOM 5503 HLEU A 518 0.151 67.091 −7.191 1.00 0.00 H ATOM 5504 HA LEU A 518 3.02667.228 −7.025 1.00 0.00 H ATOM 5505 1HB LEU A 518 0.731 68.998 −6.5351.00 0.00 H ATOM 5506 2HB LEU A 518 2.259 69.358 −5.699 1.00 0.00 H ATOM5507 HG LEU A 518 2.195 68.777 −8.669 1.00 0.00 H ATOM 5508 1HD1 LEU A518 2.051 71.253 −8.982 1.00 0.00 H ATOM 5509 2HD1 LEU A 518 0.59570.631 −8.169 1.00 0.00 H ATOM 5510 3HD1 LEU A 518 1.857 71.458 −7.2251.00 0.00 H ATOM 5511 1HD2 LEU A 518 4.234 70.120 −8.701 1.00 0.00 HATOM 5512 2HD2 LEU A 518 4.116 70.359 −6.941 1.00 0.00 H ATOM 5513 3HD2LEU A 518 4.389 68.729 −7.601 1.00 0.00 H ATOM 5514 N PRO A 519 3.32266.996 −4.306 1.00 0.00 N ATOM 5515 CA PRO A 519 3.506 66.379 −3.0041.00 0.00 C ATOM 5516 C PRO A 519 2.497 66.882 −1.968 1.00 0.00 C ATOM5517 O PRO A 519 2.177 68.067 −1.917 1.00 0.00 O ATOM 5518 CB PRO A 5194.930 66.742 −2.591 1.00 0.00 C ATOM 5519 CG PRO A 519 5.199 68.048−3.325 1.00 0.00 C ATOM 5520 CD PRO A 519 4.429 67.880 −4.628 1.00 0.00C ATOM 5521 HA PRO A 519 3.394 65.299 −3.093 1.00 0.00 H ATOM 5522 1HBPRO A 519 4.976 66.861 −1.508 1.00 0.00 H ATOM 5523 2HB PRO A 519 5.61265.949 −2.898 1.00 0.00 H ATOM 5524 1HG PRO A 519 4.832 68.883 −2.7281.00 0.00 H ATOM 5525 2HG PRO A 519 6.271 68.160 −3.486 1.00 0.00 H ATOM5526 1HD PRO A 519 5.046 67.425 −5.402 1.00 0.00 H ATOM 5527 2HD PRO A519 4.040 68.833 −4.988 1.00 0.00 H ATOM 5528 N SER A 520 2.066 65.974−1.094 1.00 0.00 N ATOM 5529 CA SER A 520 1.724 66.332 0.273 1.00 0.00 CATOM 5530 C SER A 520 2.975 66.140 1.141 1.00 0.00 C ATOM 5531 O SER A520 3.065 66.665 2.246 1.00 0.00 O ATOM 5532 CB SER A 520 0.581 65.4280.743 1.00 0.00 C ATOM 5533 OG SER A 520 −0.398 65.330 −0.277 1.00 0.00O ATOM 5534 H SER A 520 1.970 65.009 −1.374 1.00 0.00 H ATOM 5535 HA SERA 520 1.387 67.368 0.305 1.00 0.00 H ATOM 5536 1HB SER A 520 0.97264.435 0.967 1.00 0.00 H ATOM 5537 2HB SER A 520 0.129 65.850 1.640 1.000.00 H ATOM 5538 HG SER A 520 −1.114 64.763 0.019 1.00 0.00 H ATOM 5539N ASP A 521 3.948 65.382 0.628 1.00 0.00 N ATOM 5540 CA ASP A 521 5.25765.167 1.209 1.00 0.00 C ATOM 5541 C ASP A 521 6.165 66.306 0.739 1.000.00 C ATOM 5542 O ASP A 521 7.161 66.082 0.058 1.00 0.00 O ATOM 5543 CBASP A 521 5.768 63.764 0.823 1.00 0.00 C ATOM 5544 CG ASP A 521 5.80263.422 −0.665 1.00 0.00 C ATOM 5545 OD1 ASP A 521 4.922 63.893 −1.4231.00 0.00 O ATOM 5546 OD2 ASP A 521 6.636 62.549 −1.013 1.00 0.00 O1−ATOM 5547 H ASP A 521 3.801 64.895 −0.244 1.00 0.00 H ATOM 5548 HA ASP A521 5.167 65.095 2.293 1.00 0.00 H ATOM 5549 1HB ASP A 521 6.793 63.6411.175 1.00 0.00 H ATOM 5550 2HB ASP A 521 5.133 63.007 1.283 1.00 0.00 HATOM 5551 N ILE A 522 5.752 67.528 1.097 1.00 0.00 N ATOM 5552 CA ILE A522 6.267 68.838 0.705 1.00 0.00 C ATOM 5553 C ILE A 522 7.597 68.818−0.064 1.00 0.00 C ATOM 5554 O ILE A 522 7.610 69.046 −1.277 1.00 0.00 OATOM 5555 CB ILE A 522 6.208 69.823 1.898 1.00 0.00 C ATOM 5556 CG1 ILEA 522 6.862 71.189 1.614 1.00 0.00 C ATOM 5557 CG2 ILE A 522 6.77669.262 3.213 1.00 0.00 C ATOM 5558 CD1 ILE A 522 6.230 71.926 0.430 1.000.00 C ATOM 5559 H ILE A 522 4.971 67.632 1.729 1.00 0.00 H ATOM 5560 HAILE A 522 5.466 69.426 0.258 1.00 0.00 H ATOM 5561 HB ILE A 522 5.17569.928 2.232 1.00 0.00 H ATOM 5562 1HG1 ILE A 522 6.763 71.829 2.4901.00 0.00 H ATOM 5563 2HG1 ILE A 522 7.918 71.046 1.386 1.00 0.00 H ATOM5564 1HG2 ILE A 522 6.695 70.016 3.996 1.00 0.00 H ATOM 5565 2HG2 ILE A522 6.212 68.376 3.504 1.00 0.00 H ATOM 5566 3HG2 ILE A 522 7.823 68.9963.073 1.00 0.00 H ATOM 5567 1HD1 ILE A 522 6.737 72.880 0.283 1.00 0.00H ATOM 5568 2HD1 ILE A 522 6.330 71.320 −0.471 1.00 0.00 H ATOM 55693HD1 ILE A 522 5.174 72.104 0.633 1.00 0.00 H ATOM 5570 N GLU A 5238.719 68.593 0.625 1.00 0.00 N ATOM 5571 CA GLU A 523 10.041 68.7630.051 1.00 0.00 C ATOM 5572 C GLU A 523 10.263 67.861 −1.169 1.00 0.00 CATOM 5573 O GLU A 523 11.162 68.129 −1.967 1.00 0.00 O ATOM 5574 CB GLUA 523 11.116 68.513 1.112 1.00 0.00 C ATOM 5575 CG GLU A 523 11.14469.566 2.228 1.00 0.00 C ATOM 5576 CD GLU A 523 12.319 69.300 3.153 1.000.00 C ATOM 5577 OE1 GLU A 523 12.074 68.849 4.289 1.00 0.00 O ATOM 5578OE2 GLU A 523 13.470 69.430 2.682 1.00 0.00 O1− ATOM 5579 H GLU A 5238.668 68.291 1.587 1.00 0.00 H ATOM 5580 HA GLU A 523 10.197 69.812−0.201 1.00 0.00 H ATOM 5581 1HB GLU A 523 10.943 67.547 1.585 1.00 0.00H ATOM 5582 2HB GLU A 523 12.100 68.516 0.642 1.00 0.00 H ATOM 5583 1HGGLU A 523 11.248 70.558 1.789 1.00 0.00 H ATOM 5584 2HG GLU A 523 10.21769.516 2.798 1.00 0.00 H ATOM 5585 N GLU A 524 9.454 66.810 −1.359 1.000.00 N ATOM 5586 CA GLU A 524 9.599 65.970 −2.530 1.00 0.00 C ATOM 5587C GLU A 524 9.387 66.774 −3.817 1.00 0.00 C ATOM 5588 O GLU A 524 9.78666.321 −4.890 1.00 0.00 O ATOM 5589 CB GLU A 524 8.717 64.706 −2.4941.00 0.00 C ATOM 5590 CG GLU A 524 9.551 63.542 −3.047 1.00 0.00 C ATOM5591 CD GLU A 524 8.787 62.331 −3.517 1.00 0.00 C ATOM 5592 OE1 GLU A524 9.193 61.228 −3.099 1.00 0.00 O ATOM 5593 OE2 GLU A 524 7.954 62.482−4.430 1.00 0.00 O1− ATOM 5594 H GLU A 524 8.735 66.597 −0.682 1.00 0.00H ATOM 5595 HA GLU A 524 10.552 65.443 −2.485 1.00 0.00 H ATOM 5596 1HBGLU A 524 8.415 64.502 −1.467 1.00 0.00 H ATOM 5597 2HB GLU A 524 7.83164.863 −3.109 1.00 0.00 H ATOM 5598 1HG GLU A 524 10.127 63.884 −3.9071.00 0.00 H ATOM 5599 2HG GLU A 524 10.231 63.183 −2.275 1.00 0.00 HATOM 5600 N TYR A 525 8.784 67.964 −3.735 1.00 0.00 N ATOM 5601 CA TYR A525 8.741 68.901 −4.846 1.00 0.00 C ATOM 5602 C TYR A 525 10.147 69.057−5.426 1.00 0.00 C ATOM 5603 O TYR A 525 10.339 68.960 −6.638 1.00 0.00O ATOM 5604 CB TYR A 525 8.188 70.263 −4.392 1.00 0.00 C ATOM 5605 CGTYR A 525 8.024 71.332 −5.465 1.00 0.00 C ATOM 5606 CD1 TYR A 525 7.64771.013 −6.787 1.00 0.00 C ATOM 5607 CD2 TYR A 525 8.213 72.688 −5.1351.00 0.00 C ATOM 5608 CE1 TYR A 525 7.440 72.025 −7.740 1.00 0.00 C ATOM5609 CE2 TYR A 525 7.999 73.701 −6.086 1.00 0.00 C ATOM 5610 CZ TYR A525 7.590 73.379 −7.392 1.00 0.00 C ATOM 5611 OH TYR A 525 7.307 74.359−8.301 1.00 0.00 O ATOM 5612 H TYR A 525 8.333 68.243 −2.876 1.00 0.00 HATOM 5613 HA TYR A 525 8.040 68.541 −5.599 1.00 0.00 H ATOM 5614 1HB TYRA 525 7.197 70.127 −3.958 1.00 0.00 H ATOM 5615 2HB TYR A 525 8.85570.695 −3.646 1.00 0.00 H ATOM 5616 HD1 TYR A 525 7.514 69.981 −7.0761.00 0.00 H ATOM 5617 HD2 TYR A 525 8.526 72.963 −4.139 1.00 0.00 H ATOM5618 HE1 TYR A 525 7.163 71.766 −8.751 1.00 0.00 H ATOM 5619 HE2 TYR A525 8.148 74.736 −5.815 1.00 0.00 H ATOM 5620 HH TYR A 525 7.462 75.219−7.904 1.00 0.00 H ATOM 5621 N VAL A 526 11.132 69.246 −4.547 1.00 0.00N ATOM 5622 CA VAL A 526 12.514 69.488 −4.916 1.00 0.00 C ATOM 5623 CVAL A 526 13.075 68.255 −5.641 1.00 0.00 C ATOM 5624 O VAL A 526 14.03468.357 −6.406 1.00 0.00 O ATOM 5625 CB VAL A 526 13.336 69.878 −3.6691.00 0.00 C ATOM 5626 CG1 VAL A 526 14.749 70.340 −4.055 1.00 0.00 CATOM 5627 CG2 VAL A 526 12.670 71.024 −2.890 1.00 0.00 C ATOM 5628 H VALA 526 10.937 69.224 −3.557 1.00 0.00 H ATOM 5629 HA VAL A 526 12.57970.401 −5.506 1.00 0.00 H ATOM 5630 HB VAL A 526 13.420 69.019 −3.0051.00 0.00 H ATOM 5631 1HG1 VAL A 526 15.302 70.608 −3.155 1.00 0.00 HATOM 5632 2HG1 VAL A 526 15.267 69.533 −4.572 1.00 0.00 H ATOM 5633 3HG1VAL A 526 14.681 71.208 −4.711 1.00 0.00 H ATOM 5634 1HG2 VAL A 52613.277 71.272 −2.019 1.00 0.00 H ATOM 5635 2HG2 VAL A 526 12.584 71.900−3.533 1.00 0.00 H ATOM 5636 3HG2 VAL A 526 11.678 70.714 −2.564 1.000.00 H ATOM 5637 N HIS A 527 12.487 67.077 −5.416 1.00 0.00 N ATOM 5638CA HIS A 527 12.940 65.855 −6.049 1.00 0.00 C ATOM 5639 C HIS A 52712.162 65.632 −7.342 1.00 0.00 C ATOM 5640 O HIS A 527 12.693 65.041−8.277 1.00 0.00 O ATOM 5641 CB HIS A 527 12.767 64.610 −5.180 1.00 0.00C ATOM 5642 CG HIS A 527 12.974 64.734 −3.701 1.00 0.00 C ATOM 5643 CD2HIS A 527 13.458 65.730 −2.891 1.00 0.00 C ATOM 5644 ND1 HIS A 52712.631 63.693 −2.847 1.00 0.00 N ATOM 5645 CE1 HIS A 527 12.776 64.127−1.589 1.00 0.00 C ATOM 5646 NE2 HIS A 527 13.310 65.342 −1.576 1.000.00 N ATOM 5647 H HIS A 527 11.699 67.018 −4.787 1.00 0.00 H ATOM 5648HA HIS A 527 14.006 65.930 −6.264 1.00 0.00 H ATOM 5649 1HB HIS A 52711.752 64.229 −5.287 1.00 0.00 H ATOM 5650 2HB HIS A 527 13.477 63.845−5.496 1.00 0.00 H ATOM 5651 HD2 HIS A 527 13.867 66.630 −3.327 1.000.00 H ATOM 5652 HD1 HIS A 527 12.336 62.804 −3.227 1.00 0.00 H ATOM5653 HE1 HIS A 527 12.472 63.502 −0.763 1.00 0.00 H ATOM 5654 N ARG A528 10.894 66.035 −7.405 1.00 0.00 N ATOM 5655 CA ARG A 528 10.08965.890 −8.610 1.00 0.00 C ATOM 5656 C ARG A 528 10.631 66.818 −9.7021.00 0.00 C ATOM 5657 O ARG A 528 10.547 66.491 −10.882 1.00 0.00 O ATOM5658 CB ARG A 528 8.593 66.087 −8.310 1.00 0.00 C ATOM 5659 CG ARG A 5288.089 64.910 −7.458 1.00 0.00 C ATOM 5660 CD ARG A 528 6.596 64.940−7.092 1.00 0.00 C ATOM 5661 NE ARG A 528 6.356 64.007 −5.979 1.00 0.00N ATOM 5662 CZ ARG A 528 5.292 63.932 −5.174 1.00 0.00 C ATOM 5663 NH1ARG A 528 4.085 64.337 −5.578 1.00 0.00 N1+ ATOM 5664 NH2 ARG A 5285.507 63.441 −3.960 1.00 0.00 N ATOM 5665 H ARG A 528 10.459 66.459−6.598 1.00 0.00 H ATOM 5666 HA ARG A 528 10.035 64.837 −8.887 1.00 0.00H ATOM 5667 1HB ARG A 528 8.451 67.020 −7.766 1.00 0.00 H ATOM 5668 2HBARG A 528 8.037 66.125 −9.247 1.00 0.00 H ATOM 5669 1HG ARG A 528 8.25263.976 −7.996 1.00 0.00 H ATOM 5670 2HG ARG A 528 8.633 64.885 −6.5141.00 0.00 H ATOM 5671 1HD ARG A 528 6.315 65.949 −6.792 1.00 0.00 H ATOM5672 2HD ARG A 528 6.004 64.640 −7.957 1.00 0.00 H ATOM 5673 HE ARG A528 7.128 63.366 −5.857 1.00 0.00 H ATOM 5674 1HH1 ARG A 528 3.29564.271 −4.953 1.00 0.00 H ATOM 5675 2HH1 ARG A 528 3.962 64.709 −6.5091.00 0.00 H ATOM 5676 1HH2 ARG A 528 4.742 63.359 −3.306 1.00 0.00 HATOM 5677 2HH2 ARG A 528 6.435 63.148 −3.691 1.00 0.00 H ATOM 5678 N ILEA 529 11.272 67.921 −9.309 1.00 0.00 N ATOM 5679 CA ILE A 529 12.03468.783 −10.212 1.00 0.00 C ATOM 5680 C ILE A 529 13.512 68.349 −10.2081.00 0.00 C ATOM 5681 O ILE A 529 14.406 69.061 −10.671 1.00 0.00 O ATOM5682 CB ILE A 529 11.833 70.263 −9.827 1.00 0.00 C ATOM 5683 CG1 ILE A529 12.606 70.629 −8.547 1.00 0.00 C ATOM 5684 CG2 ILE A 529 10.33270.566 −9.691 1.00 0.00 C ATOM 5685 CD1 ILE A 529 12.333 72.045 −8.0371.00 0.00 C ATOM 5686 H ILE A 529 11.246 68.202 −8.339 1.00 0.00 H ATOM5687 HA ILE A 529 11.578 68.767 −11.202 1.00 0.00 H ATOM 5688 HB ILE A529 12.112 70.899 −10.666 1.00 0.00 H ATOM 5689 1HG1 ILE A 529 12.33169.941 −7.747 1.00 0.00 H ATOM 5690 2HG1 ILE A 529 13.677 70.556 −8.7361.00 0.00 H ATOM 5691 1HG2 ILE A 529 10.195 71.613 −9.419 1.00 0.00 HATOM 5692 2HG2 ILE A 529 9.834 70.371 −10.641 1.00 0.00 H ATOM 5693 3HG2ILE A 529 9.900 69.931 −8.917 1.00 0.00 H ATOM 5694 1HD1 ILE A 52912.915 72.225 −7.133 1.00 0.00 H ATOM 5695 2HD1 ILE A 529 12.618 72.768−8.801 1.00 0.00 H ATOM 5696 3HD1 ILE A 529 11.272 72.153 −7.812 1.000.00 H ATOM 5697 N GLY A 530 13.782 67.168 −9.654 1.00 0.00 N ATOM 5698CA GLY A 530 15.089 66.725 −9.216 1.00 0.00 C ATOM 5699 C GLY A 53015.520 65.525 −10.047 1.00 0.00 C ATOM 5700 O GLY A 530 16.499 65.605−10.790 1.00 0.00 O ATOM 5701 H GLY A 530 13.041 66.496 −9.511 1.00 0.00H ATOM 5702 1HA GLY A 530 15.808 67.534 −9.343 1.00 0.00 H ATOM 5703 2HAGLY A 530 15.043 66.443 −8.164 1.00 0.00 H ATOM 5704 N ARG A 531 14.77164.417 −9.965 1.00 0.00 N ATOM 5705 CA ARG A 531 15.144 63.179 −10.6351.00 0.00 C ATOM 5706 C ARG A 531 15.383 63.427 −12.138 1.00 0.00 C ATOM5707 O ARG A 531 16.163 62.718 −12.772 1.00 0.00 O ATOM 5708 CB ARG A531 14.124 62.032 −10.440 1.00 0.00 C ATOM 5709 CG ARG A 531 13.01862.110 −9.371 1.00 0.00 C ATOM 5710 CD ARG A 531 13.469 62.000 −7.9041.00 0.00 C ATOM 5711 NE ARG A 531 12.297 61.936 −7.006 1.00 0.00 N ATOM5712 CZ ARG A 531 12.260 61.427 −5.758 1.00 0.00 C ATOM 5713 NH1 ARG A531 13.400 61.062 −5.160 1.00 0.00 N1+ ATOM 5714 NH2 ARG A 531 11.06661.359 −5.158 1.00 0.00 N ATOM 5715 H ARG A 531 13.918 64.423 −9.4241.00 0.00 H ATOM 5716 HA ARG A 531 16.012 62.744 −10.140 1.00 0.00 HATOM 5717 1HB ARG A 531 13.565 61.881 −11.364 1.00 0.00 H ATOM 5718 2HBARG A 531 14.653 61.114 −10.182 1.00 0.00 H ATOM 5719 1HG ARG A 53112.501 63.066 −9.451 1.00 0.00 H ATOM 5720 2HG ARG A 531 12.306 61.299−9.524 1.00 0.00 H ATOM 5721 1HD ARG A 531 14.064 61.096 −7.774 1.000.00 H ATOM 5722 2HD ARG A 531 14.069 62.871 −7.642 1.00 0.00 H ATOM5723 HE ARG A 531 11.462 62.327 −7.417 1.00 0.00 H ATOM 5724 1HH1 ARG A531 13.380 60.681 −4.225 1.00 0.00 H ATOM 5725 2HH1 ARG A 531 14.28161.168 −5.643 1.00 0.00 H ATOM 5726 1HH2 ARG A 531 10.991 60.985 −4.2231.00 0.00 H ATOM 5727 2HH2 ARG A 531 10.239 61.682 −5.640 1.00 0.00 HATOM 5728 N THR A 532 14.718 64.435 −12.703 1.00 0.00 N ATOM 5729 CA THRA 532 14.865 64.839 −14.088 1.00 0.00 C ATOM 5730 C THR A 532 15.94265.926 −14.198 1.00 0.00 C ATOM 5731 O THR A 532 15.924 66.902 −13.4441.00 0.00 O ATOM 5732 CB THR A 532 13.499 65.311 −14.628 1.00 0.00 CATOM 5733 CG2 THR A 532 12.808 66.402 −13.797 1.00 0.00 C ATOM 5734 OG1THR A 532 13.615 65.791 −15.948 1.00 0.00 O ATOM 5735 H THR A 532 14.06064.973 −12.158 1.00 0.00 H ATOM 5736 HA THR A 532 15.098 63.967 −14.6991.00 0.00 H ATOM 5737 HB THR A 532 12.825 64.459 −14.709 1.00 0.00 HATOM 5738 1HG2 THR A 532 11.856 66.664 −14.260 1.00 0.00 H ATOM 57392HG2 THR A 532 12.630 66.032 −12.787 1.00 0.00 H ATOM 5740 3HG2 THR A532 13.445 67.285 −13.753 1.00 0.00 H ATOM 5741 HG1 THR A 532 12.75566.079 −16.262 1.00 0.00 H ATOM 5742 N GLY A 533 16.869 65.784 −15.1511.00 0.00 N ATOM 5743 CA GLY A 533 17.707 66.888 −15.601 1.00 0.00 CATOM 5744 C GLY A 533 19.166 66.485 −15.793 1.00 0.00 C ATOM 5745 O GLYA 533 20.043 67.346 −15.847 1.00 0.00 O ATOM 5746 H GLY A 533 17.00964.884 −15.588 1.00 0.00 H ATOM 5747 1HA GLY A 533 17.337 67.260 −16.5561.00 0.00 H ATOM 5748 2HA GLY A 533 17.679 67.690 −14.864 1.00 0.00 HATOM 5749 N ARG A 534 19.450 65.188 −15.894 1.00 0.00 N ATOM 5750 CA ARGA 534 20.799 64.674 −16.071 1.00 0.00 C ATOM 5751 C ARG A 534 20.76963.645 −17.202 1.00 0.00 C ATOM 5752 O ARG A 534 20.855 62.449 −16.9611.00 0.00 O ATOM 5753 CB ARG A 534 21.274 64.064 −14.742 1.00 0.00 CATOM 5754 CG ARG A 534 21.518 65.121 −13.648 1.00 0.00 C ATOM 5755 CDARG A 534 21.439 64.498 −12.250 1.00 0.00 C ATOM 5756 NE ARG A 53420.069 64.025 −11.975 1.00 0.00 N ATOM 5757 CZ ARG A 534 19.744 62.903−11.320 1.00 0.00 C ATOM 5758 NH1 ARG A 534 18.498 62.455 −11.380 1.000.00 N1+ ATOM 5759 NH2 ARG A 534 20.657 62.232 −10.631 1.00 0.00 N ATOM5760 H ARG A 534 18.708 64.505 −15.849 1.00 0.00 H ATOM 5761 HA ARG A534 21.476 65.499 −16.291 1.00 0.00 H ATOM 5762 HXT ARG A 534 20.67163.985 −18.222 1.00 0.00 H ATOM 5763 1HB ARG A 534 20.520 63.370 −14.3701.00 0.00 H ATOM 5764 2HB ARG A 534 22.211 63.530 −14.901 1.00 0.00 HATOM 5765 1HG ARG A 534 22.508 65.559 −13.779 1.00 0.00 H ATOM 5766 2HGARG A 534 20.763 65.904 −13.724 1.00 0.00 H ATOM 5767 1HD ARG A 53422.125 63.653 −12.189 1.00 0.00 H ATOM 5768 2HD ARG A 534 21.713 65.243−11.503 1.00 0.00 H ATOM 5769 HE ARG A 534 19.343 64.631 −12.330 1.000.00 H ATOM 5770 1HH1 ARG A 534 18.241 61.610 −10.889 1.00 0.00 H ATOM5771 2HH1 ARG A 534 17.805 62.959 −11.915 1.00 0.00 H ATOM 5772 1HH2 ARGA 534 20.400 61.387 −10.141 1.00 0.00 H ATOM 5773 2HH2 ARG A 534 21.61062.565 −10.596 1.00 0.00 H ATOM 5774 N ASN A 537 19.113 68.471 −22.3831.00 0.00 N ATOM 5775 CA ASN A 537 19.295 67.883 −21.045 1.00 0.00 CATOM 5776 C ASN A 537 18.159 68.315 −20.113 1.00 0.00 C ATOM 5777 O ASNA 537 17.958 67.724 −19.060 1.00 0.00 O ATOM 5778 CB ASN A 537 20.64968.285 −20.444 1.00 0.00 C ATOM 5779 CG ASN A 537 20.894 67.602 −19.0941.00 0.00 C ATOM 5780 ND2 ASN A 537 21.268 68.362 −18.073 1.00 0.00 NATOM 5781 OD1 ASN A 537 20.753 66.389 −18.964 1.00 0.00 O ATOM 5782 1HASN A 537 19.868 68.178 −22.986 1.00 0.00 H ATOM 5783 2H ASN A 53718.233 68.161 −22.770 1.00 0.00 H ATOM 5784 HA ASN A 537 19.337 66.797−21.128 1.00 0.00 H ATOM 5785 1HB ASN A 537 21.449 67.995 −21.125 1.000.00 H ATOM 5786 2HB ASN A 537 20.674 69.364 −20.293 1.00 0.00 H ATOM5787 1HD2 ASN A 537 21.438 67.945 −17.169 1.00 0.00 H ATOM 5788 2HD2 ASNA 537 21.383 69.357 −18.200 1.00 0.00 H ATOM 5789 N LEU A 538 17.45669.366 −20.534 1.00 0.00 N ATOM 5790 CA LEU A 538 16.408 70.109 −19.8361.00 0.00 C ATOM 5791 C LEU A 538 15.661 69.278 −18.780 1.00 0.00 C ATOM5792 O LEU A 538 14.968 68.318 −19.115 1.00 0.00 O ATOM 5793 CB LEU A538 15.430 70.651 −20.890 1.00 0.00 C ATOM 5794 CG LEU A 538 14.52871.782 −20.370 1.00 0.00 C ATOM 5795 CD1 LEU A 538 15.308 73.100 −20.2711.00 0.00 C ATOM 5796 CD2 LEU A 538 13.354 71.977 −21.336 1.00 0.00 CATOM 5797 H LEU A 538 17.624 69.749 −21.453 1.00 0.00 H ATOM 5798 HA LEUA 538 16.839 70.994 −19.369 1.00 0.00 H ATOM 5799 1HB LEU A 538 15.99071.046 −21.738 1.00 0.00 H ATOM 5800 2HB LEU A 538 14.778 69.846 −21.2301.00 0.00 H ATOM 5801 HG LEU A 538 14.155 71.524 −19.379 1.00 0.00 HATOM 5802 1HD1 LEU A 538 14.649 73.886 −19.901 1.00 0.00 H ATOM 58032HD1 LEU A 538 16.146 72.977 −19.585 1.00 0.00 H ATOM 5804 3HD1 LEU A538 15.683 73.376 −21.257 1.00 0.00 H ATOM 5805 1HD2 LEU A 538 12.71172.778 −20.971 1.00 0.00 H ATOM 5806 2HD2 LEU A 538 13.734 72.238−22.324 1.00 0.00 H ATOM 5807 3HD2 LEU A 538 12.779 71.053 −21.401 1.000.00 H ATOM 5808 N GLY A 539 15.772 69.661 −17.509 1.00 0.00 N ATOM 5809CA GLY A 539 15.097 68.978 −16.420 1.00 0.00 C ATOM 5810 C GLY A 53913.700 69.564 −16.275 1.00 0.00 C ATOM 5811 O GLY A 539 13.451 70.359−15.372 1.00 0.00 O ATOM 5812 H GLY A 539 16.345 70.458 −17.270 1.000.00 H ATOM 5813 1HA GLY A 539 15.032 67.913 −16.642 1.00 0.00 H ATOM5814 2HA GLY A 539 15.658 69.122 −15.496 1.00 0.00 H ATOM 5815 N LEU A540 12.811 69.179 −17.189 1.00 0.00 N ATOM 5816 CA LEU A 540 11.48969.768 −17.306 1.00 0.00 C ATOM 5817 C LEU A 540 10.535 69.049 −16.3531.00 0.00 C ATOM 5818 O LEU A 540 10.362 67.835 −16.456 1.00 0.00 O ATOM5819 CB LEU A 540 11.015 69.671 −18.767 1.00 0.00 C ATOM 5820 CG LEU A540 10.078 70.810 −19.210 1.00 0.00 C ATOM 5821 CD1 LEU A 540 9.57170.509 −20.625 1.00 0.00 C ATOM 5822 CD2 LEU A 540 8.872 71.017 −18.2871.00 0.00 C ATOM 5823 H LEU A 540 13.044 68.445 −17.843 1.00 0.00 H ATOM5824 HA LEU A 540 11.546 70.835 −17.090 1.00 0.00 H ATOM 5825 1HB LEU A540 11.878 69.693 −19.432 1.00 0.00 H ATOM 5826 2HB LEU A 540 10.47068.738 −18.912 1.00 0.00 H ATOM 5827 HG LEU A 540 10.618 71.757 −19.1801.00 0.00 H ATOM 5828 1HD1 LEU A 540 8.906 71.309 −20.951 1.00 0.00 HATOM 5829 2HD1 LEU A 540 10.418 70.440 −21.308 1.00 0.00 H ATOM 58303HD1 LEU A 540 9.029 69.564 −20.624 1.00 0.00 H ATOM 5831 1HD2 LEU A 5408.261 71.836 −18.665 1.00 0.00 H ATOM 5832 2HD2 LEU A 540 8.277 70.104−18.256 1.00 0.00 H ATOM 5833 3HD2 LEU A 540 9.220 71.258 −17.282 1.000.00 H ATOM 5834 N ALA A 541 9.886 69.793 −15.464 1.00 0.00 N ATOM 5835CA ALA A 541 8.820 69.309 −14.612 1.00 0.00 C ATOM 5836 C ALA A 5417.579 70.160 −14.871 1.00 0.00 C ATOM 5837 O ALA A 541 7.505 71.310−14.440 1.00 0.00 O ATOM 5838 CB ALA A 541 9.260 69.402 −13.152 1.000.00 C ATOM 5839 H ALA A 541 10.126 70.768 −15.349 1.00 0.00 H ATOM 5840HA ALA A 541 8.628 68.259 −14.831 1.00 0.00 H ATOM 5841 1HB ALA A 5418.460 69.039 −12.507 1.00 0.00 H ATOM 5842 2HB ALA A 541 10.152 68.795−13.002 1.00 0.00 H ATOM 5843 3HB ALA A 541 9.482 70.441 −12.905 1.000.00 H ATOM 5844 N THR A 542 6.591 69.584 −15.543 1.00 0.00 N ATOM 5845CA THR A 542 5.274 70.175 −15.663 1.00 0.00 C ATOM 5846 C THR A 5424.426 69.562 −14.548 1.00 0.00 C ATOM 5847 O THR A 542 4.615 68.399−14.194 1.00 0.00 O ATOM 5848 CB THR A 542 4.704 69.876 −17.060 1.000.00 C ATOM 5849 CG2 THR A 542 3.350 70.555 −17.290 1.00 0.00 C ATOM5850 OG1 THR A 542 5.594 70.348 −18.055 1.00 0.00 O ATOM 5851 H THR A542 6.741 68.695 −15.999 1.00 0.00 H ATOM 5852 HA THR A 542 5.352 71.258−15.574 1.00 0.00 H ATOM 5853 HB THR A 542 4.561 68.801 −17.173 1.000.00 H ATOM 5854 1HG2 THR A 542 2.987 70.315 −18.290 1.00 0.00 H ATOM5855 2HG2 THR A 542 2.633 70.199 −16.550 1.00 0.00 H ATOM 5856 3HG2 THRA 542 3.463 71.635 −17.195 1.00 0.00 H ATOM 5857 HG1 THR A 542 5.23270.159 −18.924 1.00 0.00 H ATOM 5858 N SER A 543 3.491 70.319 −13.9861.00 0.00 N ATOM 5859 CA SER A 543 2.614 69.820 −12.949 1.00 0.00 C ATOM5860 C SER A 543 1.175 70.211 −13.251 1.00 0.00 C ATOM 5861 O SER A 5430.886 71.384 −13.493 1.00 0.00 O ATOM 5862 CB SER A 543 3.064 70.397−11.605 1.00 0.00 C ATOM 5863 OG SER A 543 4.466 70.238 −11.445 1.000.00 O ATOM 5864 H SER A 543 3.373 71.278 −14.281 1.00 0.00 H ATOM 5865HA SER A 543 2.708 68.736 −12.883 1.00 0.00 H ATOM 5866 1HB SER A 5432.819 71.458 −11.565 1.00 0.00 H ATOM 5867 2HB SER A 543 2.553 69.875−10.796 1.00 0.00 H ATOM 5868 HG SER A 543 4.735 70.604 −10.599 1.000.00 H ATOM 5869 N PHE A 544 0.284 69.229 −13.184 1.00 0.00 N ATOM 5870CA PHE A 544 −1.113 69.500 −12.939 1.00 0.00 C ATOM 5871 C PHE A 544−1.252 69.831 −11.449 1.00 0.00 C ATOM 5872 O PHE A 544 −0.302 69.671−10.677 1.00 0.00 O ATOM 5873 CB PHE A 544 −1.953 68.277 −13.331 1.000.00 C ATOM 5874 CG PHE A 544 −1.812 67.809 −14.772 1.00 0.00 C ATOM5875 CD1 PHE A 544 −1.796 68.735 −15.832 1.00 0.00 C ATOM 5876 CD2 PHE A544 −1.727 66.436 −15.081 1.00 0.00 C ATOM 5877 CE1 PHE A 544 −1.71268.303 −17.164 1.00 0.00 C ATOM 5878 CE2 PHE A 544 −1.649 65.996 −16.4131.00 0.00 C ATOM 5879 CZ PHE A 544 −1.647 66.932 −17.459 1.00 0.00 CATOM 5880 H PHE A 544 0.579 68.270 −13.305 1.00 0.00 H ATOM 5881 HA PHEA 544 −1.440 70.326 −13.571 1.00 0.00 H ATOM 5882 1HB PHE A 544 −1.67267.428 −12.708 1.00 0.00 H ATOM 5883 2HB PHE A 544 −3.010 68.500 −13.1861.00 0.00 H ATOM 5884 HD1 PHE A 544 −1.847 69.794 −15.625 1.00 0.00 HATOM 5885 HD2 PHE A 544 −1.722 65.703 −14.287 1.00 0.00 H ATOM 5886 HE1PHE A 544 −1.697 69.025 −17.967 1.00 0.00 H ATOM 5887 HE2 PHE A 544−1.590 64.940 −16.631 1.00 0.00 H ATOM 5888 HZ PHE A 544 −1.596 66.602−18.486 1.00 0.00 H ATOM 5889 N PHE A 545 −2.432 70.277 −11.038 1.000.00 N ATOM 5890 CA PHE A 545 −2.714 70.737 −9.692 1.00 0.00 C ATOM 5891C PHE A 545 −4.229 70.679 −9.535 1.00 0.00 C ATOM 5892 O PHE A 545−4.950 70.862 −10.517 1.00 0.00 O ATOM 5893 CB PHE A 545 −2.183 72.170−9.517 1.00 0.00 C ATOM 5894 CG PHE A 545 −2.466 72.826 −8.178 1.00 0.00C ATOM 5895 CD1 PHE A 545 −1.462 72.906 −7.193 1.00 0.00 C ATOM 5896 CD2PHE A 545 −3.730 73.387 −7.902 1.00 0.00 C ATOM 5897 CE1 PHE A 545−1.709 73.542 −5.964 1.00 0.00 C ATOM 5898 CE2 PHE A 545 −3.984 74.007−6.668 1.00 0.00 C ATOM 5899 CZ PHE A 545 −2.971 74.094 −5.701 1.00 0.00C ATOM 5900 H PHE A 545 −3.210 70.311 −11.681 1.00 0.00 H ATOM 5901 HAPHE A 545 −2.213 70.089 −8.973 1.00 0.00 H ATOM 5902 1HB PHE A 545−1.099 72.172 −9.631 1.00 0.00 H ATOM 5903 2HB PHE A 545 −2.629 72.818−10.271 1.00 0.00 H ATOM 5904 HD1 PHE A 545 −0.489 72.474 −7.377 1.000.00 H ATOM 5905 HD2 PHE A 545 −4.513 73.343 −8.644 1.00 0.00 H ATOM5906 HE1 PHE A 545 −0.927 73.607 −5.223 1.00 0.00 H ATOM 5907 HE2 PHE A545 −4.962 74.418 −6.461 1.00 0.00 H ATOM 5908 HZ PHE A 545 −3.16074.584 −4.757 1.00 0.00 H ATOM 5909 N ASN A 546 −4.686 70.428 −8.3131.00 0.00 N ATOM 5910 CA ASN A 546 −6.076 70.428 −7.889 1.00 0.00 C ATOM5911 C ASN A 546 −6.100 70.285 −6.367 1.00 0.00 C ATOM 5912 O ASN A 546−5.037 70.124 −5.760 1.00 0.00 O ATOM 5913 CB ASN A 546 −6.953 69.386−8.607 1.00 0.00 C ATOM 5914 CG ASN A 546 −6.495 67.932 −8.593 1.00 0.00C ATOM 5915 ND2 ASN A 546 −7.345 67.033 −9.073 1.00 0.00 N ATOM 5916 OD1ASN A 546 −5.371 67.589 −8.225 1.00 0.00 O ATOM 5917 H ASN A 546 −4.04070.209 −7.568 1.00 0.00 H ATOM 5918 HA ASN A 546 −6.578 71.310 −8.2881.00 0.00 H ATOM 5919 1HB ASN A 546 −7.945 69.374 −8.156 1.00 0.00 HATOM 5920 2HB ASN A 546 −7.037 69.646 −9.662 1.00 0.00 H ATOM 5921 1HD2ASN A 546 −7.091 66.055 −9.088 1.00 0.00 H ATOM 5922 2HD2 ASN A 546−8.245 67.326 −9.425 1.00 0.00 H ATOM 5923 N GLU A 547 −7.293 70.409−5.770 1.00 0.00 N ATOM 5924 CA GLU A 547 −7.569 70.667 −4.357 1.00 0.00C ATOM 5925 C GLU A 547 −6.532 70.087 −3.385 1.00 0.00 C ATOM 5926 O GLUA 547 −6.104 70.764 −2.453 1.00 0.00 O ATOM 5927 CB GLU A 547 −8.98370.179 −4.012 1.00 0.00 C ATOM 5928 CG GLU A 547 −9.452 70.722 −2.6561.00 0.00 C ATOM 5929 CD GLU A 547 −10.840 70.216 −2.313 1.00 0.00 CATOM 5930 OE1 GLU A 547 −10.988 68.977 −2.261 1.00 0.00 O ATOM 5931 OE2GLU A 547 −11.721 71.079 −2.110 1.00 0.00 O1− ATOM 5932 H GLU A 547−8.140 70.322 −6.313 1.00 0.00 H ATOM 5933 HA GLU A 547 −7.697 71.739−4.201 1.00 0.00 H ATOM 5934 1HB GLU A 547 −9.681 70.518 −4.778 1.000.00 H ATOM 5935 2HB GLU A 547 −8.992 69.090 −3.969 1.00 0.00 H ATOM5936 1HG GLU A 547 −8.761 70.398 −1.876 1.00 0.00 H ATOM 5937 2HG GLU A547 −9.477 71.811 −2.688 1.00 0.00 H ATOM 5938 N ARG A 548 −6.150 68.826−3.599 1.00 0.00 N ATOM 5939 CA ARG A 548 −5.126 68.112 −2.848 1.00 0.00C ATOM 5940 C ARG A 548 −3.976 69.020 −2.412 1.00 0.00 C ATOM 5941 O ARGA 548 −3.484 68.921 −1.287 1.00 0.00 O ATOM 5942 CB ARG A 548 −4.53866.994 −3.721 1.00 0.00 C ATOM 5943 CG ARG A 548 −5.576 65.919 −4.0461.00 0.00 C ATOM 5944 CD ARG A 548 −5.013 64.893 −5.034 1.00 0.00 C ATOM5945 NE ARG A 548 −6.068 63.930 −5.375 1.00 0.00 N ATOM 5946 CZ ARG A548 −6.280 63.424 −6.595 1.00 0.00 C ATOM 5947 NH1 ARG A 548 −5.35163.480 −7.542 1.00 0.00 N1+ ATOM 5948 NH2 ARG A 548 −7.455 62.853 −6.8441.00 0.00 N ATOM 5949 H ARG A 548 −6.582 68.285 −4.335 1.00 0.00 H ATOM5950 HA ARG A 548 −5.569 67.680 −1.950 1.00 0.00 H ATOM 5951 1HB ARG A548 −4.179 67.416 −4.660 1.00 0.00 H ATOM 5952 2HB ARG A 548 −3.70966.520 −3.196 1.00 0.00 H ATOM 5953 1HG ARG A 548 −5.863 65.402 −3.1311.00 0.00 H ATOM 5954 2HG ARG A 548 −6.456 66.385 −4.490 1.00 0.00 HATOM 5955 1HD ARG A 548 −4.676 65.403 −5.937 1.00 0.00 H ATOM 5956 2HDARG A 548 −4.173 64.371 −4.577 1.00 0.00 H ATOM 5957 HE ARG A 548 −6.65763.652 −4.603 1.00 0.00 H ATOM 5958 1HH1 ARG A 548 −5.537 63.090 −8.4551.00 0.00 H ATOM 5959 2HH1 ARG A 548 −4.459 63.912 −7.349 1.00 0.00 HATOM 5960 1HH2 ARG A 548 −7.644 62.462 −7.756 1.00 0.00 H ATOM 5961 2HH2ARG A 548 −8.159 62.810 −6.121 1.00 0.00 H ATOM 5962 N ASN A 549 −3.49469.846 −3.337 1.00 0.00 N ATOM 5963 CA ASN A 549 −2.240 70.557 −3.1761.00 0.00 C ATOM 5964 C ASN A 549 −2.491 72.015 −2.819 1.00 0.00 C ATOM5965 O ASN A 549 −1.551 72.807 −2.783 1.00 0.00 O ATOM 5966 CB ASN A 549−1.382 70.394 −4.431 1.00 0.00 C ATOM 5967 CG ASN A 549 −0.988 68.935−4.626 1.00 0.00 C ATOM 5968 ND2 ASN A 549 −0.090 68.405 −3.804 1.000.00 N ATOM 5969 OD1 ASN A 549 −1.476 68.264 −5.531 1.00 0.00 O ATOM5970 H ASN A 549 −4.006 69.998 −4.194 1.00 0.00 H ATOM 5971 HA ASN A 549−1.619 70.038 −2.446 1.00 0.00 H ATOM 5972 1HB ASN A 549 −1.945 70.726−5.303 1.00 0.00 H ATOM 5973 2HB ASN A 549 −0.477 70.993 −4.333 1.000.00 H ATOM 5974 1HD2 ASN A 549 0.188 67.440 −3.913 1.00 0.00 H ATOM5975 2HD2 ASN A 549 0.316 68.967 −3.069 1.00 0.00 H ATOM 5976 N ILE A550 −3.733 72.367 −2.469 1.00 0.00 N ATOM 5977 CA ILE A 550 −4.01573.646 −1.828 1.00 0.00 C ATOM 5978 C ILE A 550 −3.178 73.743 −0.5451.00 0.00 C ATOM 5979 O ILE A 550 −2.795 74.826 −0.105 1.00 0.00 O ATOM5980 CB ILE A 550 −5.525 73.816 −1.570 1.00 0.00 C ATOM 5981 CG1 ILE A550 −6.289 74.008 −2.895 1.00 0.00 C ATOM 5982 CG2 ILE A 550 −5.84174.969 −0.606 1.00 0.00 C ATOM 5983 CD1 ILE A 550 −6.171 75.416 −3.4921.00 0.00 C ATOM 5984 H ILE A 550 −4.505 71.741 −2.648 1.00 0.00 H ATOM5985 HA ILE A 550 −3.828 74.456 −2.533 1.00 0.00 H ATOM 5986 HB ILE A550 −5.896 72.961 −1.005 1.00 0.00 H ATOM 5987 1HG1 ILE A 550 −5.90473.312 −3.641 1.00 0.00 H ATOM 5988 2HG1 ILE A 550 −7.350 73.817 −2.7341.00 0.00 H ATOM 5989 1HG2 ILE A 550 −6.919 75.039 −0.463 1.00 0.00 HATOM 5990 2HG2 ILE A 550 −5.359 74.782 0.354 1.00 0.00 H ATOM 5991 3HG2ILE A 550 −5.468 75.904 −1.023 1.00 0.00 H ATOM 5992 1HD1 ILE A 550−6.737 75.466 −4.422 1.00 0.00 H ATOM 5993 2HD1 ILE A 550 −6.569 76.145−2.786 1.00 0.00 H ATOM 5994 3HD1 ILE A 550 −5.123 75.640 −3.693 1.000.00 H ATOM 5995 N ASN A 551 −2.861 72.584 0.032 1.00 0.00 N ATOM 5996CA ASN A 551 −2.063 72.446 1.238 1.00 0.00 C ATOM 5997 C ASN A 551−0.641 72.992 1.070 1.00 0.00 C ATOM 5998 O ASN A 551 0.089 73.044 2.0541.00 0.00 O ATOM 5999 CB ASN A 551 −1.995 70.965 1.636 1.00 0.00 C ATOM6000 CG ASN A 551 −3.335 70.449 2.144 1.00 0.00 C ATOM 6001 ND2 ASN A551 −4.042 69.652 1.351 1.00 0.00 N ATOM 6002 OD1 ASN A 551 −3.75370.775 3.250 1.00 0.00 O ATOM 6003 H ASN A 551 −3.182 71.715 −0.371 1.000.00 H ATOM 6004 HA ASN A 551 −2.553 72.968 2.060 1.00 0.00 H ATOM 60051HB ASN A 551 −1.707 70.369 0.770 1.00 0.00 H ATOM 6006 2HB ASN A 551−1.257 70.834 2.427 1.00 0.00 H ATOM 6007 1HD2 ASN A 551 −4.935 69.2941.661 1.00 0.00 H ATOM 6008 2HD2 ASN A 551 −3.688 69.404 0.438 1.00 0.00H ATOM 6009 N ILE A 552 −0.209 73.338 −0.149 1.00 0.00 N ATOM 6010 CAILE A 552 1.137 73.842 −0.406 1.00 0.00 C ATOM 6011 C ILE A 552 1.08375.020 −1.387 1.00 0.00 C ATOM 6012 O ILE A 552 1.973 75.188 −2.224 1.000.00 O ATOM 6013 CB ILE A 552 2.054 72.705 −0.910 1.00 0.00 C ATOM 6014CG1 ILE A 552 1.516 72.051 −2.197 1.00 0.00 C ATOM 6015 CG2 ILE A 5522.260 71.643 0.181 1.00 0.00 C ATOM 6016 CD1 ILE A 552 2.609 71.292−2.952 1.00 0.00 C ATOM 6017 H ILE A 552 −0.824 73.257 −0.945 1.00 0.00H ATOM 6018 HA ILE A 552 1.615 74.101 0.538 1.00 0.00 H ATOM 6019 HB ILEA 552 3.063 73.090 −1.058 1.00 0.00 H ATOM 6020 1HG1 ILE A 552 0.72471.346 −1.943 1.00 0.00 H ATOM 6021 2HG1 ILE A 552 1.118 72.821 −2.8571.00 0.00 H ATOM 6022 1HG2 ILE A 552 2.910 70.853 −0.197 1.00 0.00 HATOM 6023 2HG2 ILE A 552 2.721 72.103 1.055 1.00 0.00 H ATOM 6024 3HG2ILE A 552 1.297 71.217 0.461 1.00 0.00 H ATOM 6025 1HD1 ILE A 552 2.18770.846 −3.852 1.00 0.00 H ATOM 6026 2HD1 ILE A 552 3.407 71.982 −3.2271.00 0.00 H ATOM 6027 3HD1 ILE A 552 3.014 70.506 −2.313 1.00 0.00 HATOM 6028 N THR A 553 0.048 75.858 −1.298 1.00 0.00 N ATOM 6029 CA THR A553 −0.076 77.005 −2.191 1.00 0.00 C ATOM 6030 C THR A 553 0.860 78.137−1.740 1.00 0.00 C ATOM 6031 O THR A 553 0.417 79.236 −1.414 1.00 0.00 OATOM 6032 CB THR A 553 −1.543 77.464 −2.290 1.00 0.00 C ATOM 6033 CG2THR A 553 −1.815 78.210 −3.599 1.00 0.00 C ATOM 6034 OG1 THR A 553−2.400 76.349 −2.295 1.00 0.00 O ATOM 6035 H THR A 553 −0.668 75.705−0.603 1.00 0.00 H ATOM 6036 HA THR A 553 0.104 76.687 −3.218 1.00 0.00H ATOM 6037 HB THR A 553 −1.759 78.167 −1.486 1.00 0.00 H ATOM 6038 1HG2THR A 553 −2.860 78.518 −3.632 1.00 0.00 H ATOM 6039 2HG2 THR A 553−1.175 79.091 −3.655 1.00 0.00 H ATOM 6040 3HG2 THR A 553 −1.603 77.553−4.443 1.00 0.00 H ATOM 6041 HG1 THR A 553 −3.311 76.645 −2.356 1.000.00 H ATOM 6042 N LYS A 554 2.170 77.897 −1.770 1.00 0.00 N ATOM 6043CA LYS A 554 3.163 78.918 −1.495 1.00 0.00 C ATOM 6044 C LYS A 554 4.53078.439 −1.969 1.00 0.00 C ATOM 6045 O LYS A 554 5.025 78.933 −2.977 1.000.00 O ATOM 6046 CB LYS A 554 3.153 79.379 −0.022 1.00 0.00 C ATOM 6047CG LYS A 554 2.858 80.885 0.083 1.00 0.00 C ATOM 6048 CD LYS A 554 4.00181.717 −0.522 1.00 0.00 C ATOM 6049 CE LYS A 554 3.586 83.175 −0.7661.00 0.00 C ATOM 6050 NZ LYS A 554 4.608 83.872 −1.567 1.00 0.00 N1+ATOM 6051 H LYS A 554 2.509 76.971 −1.990 1.00 0.00 H ATOM 6052 HA LYS A554 2.833 79.868 −1.916 1.00 0.00 H ATOM 6053 1HB LYS A 554 2.384 78.8330.525 1.00 0.00 H ATOM 6054 2HB LYS A 554 4.126 79.182 0.428 1.00 0.00 HATOM 6055 1HG LYS A 554 1.938 81.113 −0.455 1.00 0.00 H ATOM 6056 2HGLYS A 554 2.743 81.161 1.131 1.00 0.00 H ATOM 6057 1HD LYS A 554 4.85281.716 0.159 1.00 0.00 H ATOM 6058 2HD LYS A 554 4.300 81.285 −1.4771.00 0.00 H ATOM 6059 1HE LYS A 554 2.638 83.198 −1.304 1.00 0.00 H ATOM6060 2HE LYS A 554 3.475 83.686 0.190 1.00 0.00 H ATOM 6061 1HZ LYS A554 4.322 84.829 −1.719 1.00 0.00 H ATOM 6062 2HZ LYS A 554 5.489 83.859−1.074 1.00 0.00 H ATOM 6063 3HZ LYS A 554 4.714 83.407 −2.457 1.00 0.00H ATOM 6064 N ASP A 555 5.127 77.464 −1.285 1.00 0.00 N ATOM 6065 CA ASPA 555 6.433 76.886 −1.592 1.00 0.00 C ATOM 6066 C ASP A 555 6.515 76.528−3.075 1.00 0.00 C ATOM 6067 O ASP A 555 7.537 76.713 −3.738 1.00 0.00 OATOM 6068 CB ASP A 555 6.629 75.606 −0.770 1.00 0.00 C ATOM 6069 CG ASPA 555 6.448 75.832 0.720 1.00 0.00 C ATOM 6070 OD1 ASP A 555 7.44775.676 1.450 1.00 0.00 O ATOM 6071 OD2 ASP A 555 5.298 76.159 1.092 1.000.00 O1− ATOM 6072 H ASP A 555 4.672 77.062 −0.477 1.00 0.00 H ATOM 6073HA ASP A 555 7.214 77.613 −1.369 1.00 0.00 H ATOM 6074 1HB ASP A 5555.902 74.857 −1.084 1.00 0.00 H ATOM 6075 2HB ASP A 555 7.637 75.223−0.928 1.00 0.00 H ATOM 6076 N LEU A 556 5.400 75.986 −3.569 1.00 0.00 NATOM 6077 CA LEU A 556 5.162 75.593 −4.944 1.00 0.00 C ATOM 6078 C LEU A556 5.563 76.699 −5.931 1.00 0.00 C ATOM 6079 O LEU A 556 5.988 76.408−7.052 1.00 0.00 O ATOM 6080 CB LEU A 556 3.674 75.231 −5.059 1.00 0.00C ATOM 6081 CG LEU A 556 3.219 74.698 −6.425 1.00 0.00 C ATOM 6082 CD1LEU A 556 3.922 73.390 −6.796 1.00 0.00 C ATOM 6083 CD2 LEU A 556 1.70974.448 −6.354 1.00 0.00 C ATOM 6084 H LEU A 556 4.612 75.811 −2.962 1.000.00 H ATOM 6085 HA LEU A 556 5.703 74.671 −5.158 1.00 0.00 H ATOM 60861HB LEU A 556 3.432 74.454 −4.334 1.00 0.00 H ATOM 6087 2HB LEU A 5563.068 76.115 −4.861 1.00 0.00 H ATOM 6088 HG LEU A 556 3.445 75.434−7.197 1.00 0.00 H ATOM 6089 1HD1 LEU A 556 3.569 73.050 −7.770 1.000.00 H ATOM 6090 2HD1 LEU A 556 4.998 73.554 −6.838 1.00 0.00 H ATOM6091 3HD1 LEU A 556 3.699 72.631 −6.045 1.00 0.00 H ATOM 6092 1HD2 LEU A556 1.357 74.068 −7.313 1.00 0.00 H ATOM 6093 2HD2 LEU A 556 1.49773.716 −5.574 1.00 0.00 H ATOM 6094 3HD2 LEU A 556 1.196 75.382 −6.1241.00 0.00 H ATOM 6095 N LEU A 557 5.395 77.955 −5.517 1.00 0.00 N ATOM6096 CA LEU A 557 5.710 79.156 −6.267 1.00 0.00 C ATOM 6097 C LEU A 5577.040 79.716 −5.772 1.00 0.00 C ATOM 6098 O LEU A 557 7.927 80.004−6.570 1.00 0.00 O ATOM 6099 CB LEU A 557 4.599 80.197 −6.054 1.00 0.00C ATOM 6100 CG LEU A 557 4.803 81.486 −6.871 1.00 0.00 C ATOM 6101 CD1LEU A 557 4.322 81.314 −8.317 1.00 0.00 C ATOM 6102 CD2 LEU A 557 4.02382.628 −6.215 1.00 0.00 C ATOM 6103 H LEU A 557 5.014 78.137 −4.599 1.000.00 H ATOM 6104 HA LEU A 557 5.787 78.913 −7.327 1.00 0.00 H ATOM 61051HB LEU A 557 3.640 79.772 −6.350 1.00 0.00 H ATOM 6106 2HB LEU A 5574.562 80.480 −5.002 1.00 0.00 H ATOM 6107 HG LEU A 557 5.860 81.749−6.877 1.00 0.00 H ATOM 6108 1HD1 LEU A 557 4.481 82.243 −8.865 1.000.00 H ATOM 6109 2HD1 LEU A 557 4.883 80.511 −8.794 1.00 0.00 H ATOM6110 3HD1 LEU A 557 3.261 81.067 −8.320 1.00 0.00 H ATOM 6111 1HD2 LEU A557 4.165 83.543 −6.791 1.00 0.00 H ATOM 6112 2HD2 LEU A 557 2.96382.377 −6.188 1.00 0.00 H ATOM 6113 3HD2 LEU A 557 4.386 82.780 −5.1981.00 0.00 H ATOM 6114 N ASP A 558 7.165 79.946 −4.467 1.00 0.00 N ATOM6115 CA ASP A 558 8.219 80.799 −3.942 1.00 0.00 C ATOM 6116 C ASP A 5589.590 80.164 −4.180 1.00 0.00 C ATOM 6117 O ASP A 558 10.591 80.870−4.293 1.00 0.00 O ATOM 6118 CB ASP A 558 7.985 81.132 −2.461 1.00 0.00C ATOM 6119 CG ASP A 558 6.951 82.228 −2.263 1.00 0.00 C ATOM 6120 OD1ASP A 558 6.040 82.376 −3.107 1.00 0.00 O ATOM 6121 OD2 ASP A 558 7.00782.938 −1.234 1.00 0.00 O1− ATOM 6122 H ASP A 558 6.519 79.523 −3.8161.00 0.00 H ATOM 6123 HA ASP A 558 8.128 81.797 −4.371 1.00 0.00 H ATOM6124 1HB ASP A 558 7.633 80.243 −1.939 1.00 0.00 H ATOM 6125 2HB ASP A558 8.919 81.470 −2.012 1.00 0.00 H ATOM 6126 N LEU A 559 9.654 78.835−4.296 1.00 0.00 N ATOM 6127 CA LEU A 559 10.892 78.148 −4.630 1.00 0.00C ATOM 6128 C LEU A 559 11.444 78.650 −5.972 1.00 0.00 C ATOM 6129 O LEUA 559 12.655 78.634 −6.201 1.00 0.00 O ATOM 6130 CB LEU A 559 10.64476.632 −4.663 1.00 0.00 C ATOM 6131 CG LEU A 559 11.890 75.789 −4.9891.00 0.00 C ATOM 6132 CD1 LEU A 559 12.992 75.955 −3.934 1.00 0.00 CATOM 6133 CD2 LEU A 559 11.495 74.312 −5.075 1.00 0.00 C ATOM 6134 H LEUA 559 8.826 78.275 −4.150 1.00 0.00 H ATOM 6135 HA LEU A 559 11.61778.293 −3.828 1.00 0.00 H ATOM 6136 1HB LEU A 559 10.283 76.301 −3.6891.00 0.00 H ATOM 6137 2HB LEU A 559 9.897 76.403 −5.424 1.00 0.00 H ATOM6138 HG LEU A 559 12.283 76.082 −5.963 1.00 0.00 H ATOM 6139 1HD1 LEU A559 13.851 75.343 −4.206 1.00 0.00 H ATOM 6140 2HD1 LEU A 559 13.29377.002 −3.885 1.00 0.00 H ATOM 6141 3HD1 LEU A 559 12.614 75.640 −2.9621.00 0.00 H ATOM 6142 1HD2 LEU A 559 12.375 73.712 −5.306 1.00 0.00 HATOM 6143 2HD2 LEU A 559 11.078 73.991 −4.121 1.00 0.00 H ATOM 6144 3HD2LEU A 559 10.750 74.179 −5.860 1.00 0.00 H ATOM 6145 N LEU A 560 10.56379.077 −6.878 1.00 0.00 N ATOM 6146 CA LEU A 560 10.945 79.551 −8.1981.00 0.00 C ATOM 6147 C LEU A 560 11.771 80.833 −8.086 1.00 0.00 C ATOM6148 O LEU A 560 12.526 81.165 −9.002 1.00 0.00 O ATOM 6149 CB LEU A 5609.702 79.811 −9.062 1.00 0.00 C ATOM 6150 CG LEU A 560 8.733 78.620−9.181 1.00 0.00 C ATOM 6151 CD1 LEU A 560 7.471 79.093 −9.901 1.00 0.00C ATOM 6152 CD2 LEU A 560 9.329 77.448 −9.960 1.00 0.00 C ATOM 6153 HLEU A 560 9.577 79.081 −6.661 1.00 0.00 H ATOM 6154 HA LEU A 560 11.51578.777 −8.712 1.00 0.00 H ATOM 6155 1HB LEU A 560 9.131 80.637 −8.6381.00 0.00 H ATOM 6156 2HB LEU A 560 10.011 80.066 −10.076 1.00 0.00 HATOM 6157 HG LEU A 560 8.485 78.252 −8.186 1.00 0.00 H ATOM 6158 1HD1LEU A 560 6.772 78.262 −9.995 1.00 0.00 H ATOM 6159 2HD1 LEU A 560 7.00579.896 −9.330 1.00 0.00 H ATOM 6160 3HD1 LEU A 560 7.734 79.460 −10.8941.00 0.00 H ATOM 6161 1HD2 LEU A 560 8.601 76.638 −10.011 1.00 0.00 HATOM 6162 2HD2 LEU A 560 9.583 77.773 −10.969 1.00 0.00 H ATOM 6163 3HD2LEU A 560 10.228 77.096 −9.455 1.00 0.00 H ATOM 6164 N VAL A 561 11.60281.568 −6.984 1.00 0.00 N ATOM 6165 CA VAL A 561 12.263 82.842 −6.7681.00 0.00 C ATOM 6166 C VAL A 561 13.740 82.594 −6.457 1.00 0.00 C ATOM6167 O VAL A 561 14.571 83.465 −6.709 1.00 0.00 O ATOM 6168 CB VAL A 56111.542 83.644 −5.666 1.00 0.00 C ATOM 6169 CG1 VAL A 561 12.158 85.038−5.481 1.00 0.00 C ATOM 6170 CG2 VAL A 561 10.054 83.819 −6.005 1.000.00 C ATOM 6171 H VAL A 561 10.990 81.242 −6.249 1.00 0.00 H ATOM 6172HA VAL A 561 12.102 83.486 −7.632 1.00 0.00 H ATOM 6173 HB VAL A 56111.606 83.104 −4.721 1.00 0.00 H ATOM 6174 1HG1 VAL A 561 11.622 85.572−4.696 1.00 0.00 H ATOM 6175 2HG1 VAL A 561 13.206 84.939 −5.202 1.000.00 H ATOM 6176 3HG1 VAL A 561 12.082 85.596 −6.415 1.00 0.00 H ATOM6177 1HG2 VAL A 561 9.565 84.388 −5.214 1.00 0.00 H ATOM 6178 2HG2 VAL A561 9.956 84.354 −6.950 1.00 0.00 H ATOM 6179 3HG2 VAL A 561 9.58382.840 −6.092 1.00 0.00 H ATOM 6180 N GLU A 562 14.076 81.402 −5.9491.00 0.00 N ATOM 6181 CA GLU A 562 15.442 80.930 −6.033 1.00 0.00 C ATOM6182 C GLU A 562 15.606 80.412 −7.457 1.00 0.00 C ATOM 6183 O GLU A 56216.422 80.936 −8.207 1.00 0.00 O ATOM 6184 CB GLU A 562 15.763 79.851−4.980 1.00 0.00 C ATOM 6185 CG GLU A 562 17.276 79.724 −4.697 1.00 0.00C ATOM 6186 CD GLU A 562 18.116 79.457 −5.938 1.00 0.00 C ATOM 6187 OE1GLU A 562 17.856 78.457 −6.641 1.00 0.00 O ATOM 6188 OE2 GLU A 56218.984 80.292 −6.276 1.00 0.00 O1− ATOM 6189 H GLU A 562 13.375 80.827−5.504 1.00 0.00 H ATOM 6190 HA GLU A 562 16.124 81.742 −5.780 1.00 0.00H ATOM 6191 1HB GLU A 562 15.267 80.099 −4.042 1.00 0.00 H ATOM 6192 2HBGLU A 562 15.408 78.882 −5.333 1.00 0.00 H ATOM 6193 1HG GLU A 56217.642 80.650 −4.254 1.00 0.00 H ATOM 6194 2HG GLU A 562 17.449 78.898−4.007 1.00 0.00 H ATOM 6195 N ALA A 563 14.864 79.364 −7.821 1.00 0.00N ATOM 6196 CA ALA A 563 15.291 78.356 −8.784 1.00 0.00 C ATOM 6197 CALA A 563 15.539 78.861 −10.213 1.00 0.00 C ATOM 6198 O ALA A 563 16.00978.083 −11.040 1.00 0.00 O ATOM 6199 CB ALA A 563 14.315 77.177 −8.7651.00 0.00 C ATOM 6200 H ALA A 563 13.945 79.233 −7.422 1.00 0.00 H ATOM6201 HA ALA A 563 16.156 77.821 −8.391 1.00 0.00 H ATOM 6202 1HB ALA A563 14.637 76.426 −9.486 1.00 0.00 H ATOM 6203 2HB ALA A 563 14.29476.737 −7.768 1.00 0.00 H ATOM 6204 3HB ALA A 563 13.316 77.527 −9.0281.00 0.00 H ATOM 6205 N LYS A 564 15.239 80.126 −10.521 1.00 0.00 N ATOM6206 CA LYS A 564 15.471 80.764 −11.814 1.00 0.00 C ATOM 6207 C LYS A564 14.652 80.046 −12.894 1.00 0.00 C ATOM 6208 O LYS A 564 15.19079.216 −13.623 1.00 0.00 O ATOM 6209 CB LYS A 564 16.977 80.770 −12.1671.00 0.00 C ATOM 6210 CG LYS A 564 17.860 81.539 −11.165 1.00 0.00 CATOM 6211 CD LYS A 564 19.238 80.886 −10.921 1.00 0.00 C ATOM 6212 CELYS A 564 19.205 79.558 −10.135 1.00 0.00 C ATOM 6213 NZ LYS A 56418.668 79.717 −8.771 1.00 0.00 N1+ ATOM 6214 H LYS A 564 14.815 80.727−9.829 1.00 0.00 H ATOM 6215 HA LYS A 564 15.219 81.822 −11.748 1.000.00 H ATOM 6216 1HB LYS A 564 17.348 79.745 −12.197 1.00 0.00 H ATOM6217 2HB LYS A 564 17.121 81.236 −13.142 1.00 0.00 H ATOM 6218 1HG LYS A564 18.040 82.547 −11.538 1.00 0.00 H ATOM 6219 2HG LYS A 564 17.35381.594 −10.201 1.00 0.00 H ATOM 6220 1HD LYS A 564 19.712 80.669 −11.8781.00 0.00 H ATOM 6221 2HD LYS A 564 19.868 81.569 −10.351 1.00 0.00 HATOM 6222 1HE LYS A 564 18.574 78.841 −10.660 1.00 0.00 H ATOM 6223 2HELYS A 564 20.216 79.160 −10.051 1.00 0.00 H ATOM 6224 1HZ LYS A 56418.669 78.822 −8.303 1.00 0.00 H ATOM 6225 2HZ LYS A 564 19.245 80.366−8.256 1.00 0.00 H ATOM 6226 3HZ LYS A 564 17.724 80.070 −8.820 1.000.00 H ATOM 6227 N GLN A 565 13.361 80.361 −13.005 1.00 0.00 N ATOM 6228CA GLN A 565 12.396 79.505 −13.684 1.00 0.00 C ATOM 6229 C GLN A 56511.388 80.320 −14.491 1.00 0.00 C ATOM 6230 O GLN A 565 11.268 81.532−14.323 1.00 0.00 O ATOM 6231 CB GLN A 565 11.624 78.704 −12.627 1.000.00 C ATOM 6232 CG GLN A 565 12.522 77.753 −11.834 1.00 0.00 C ATOM6233 CD GLN A 565 13.087 76.666 −12.733 1.00 0.00 C ATOM 6234 NE2 GLN A565 14.401 76.536 −12.836 1.00 0.00 N ATOM 6235 OE1 GLN A 565 12.32475.969 −13.390 1.00 0.00 O ATOM 6236 H GLN A 565 13.015 81.224 −12.6091.00 0.00 H ATOM 6237 HA GLN A 565 12.919 78.848 −14.379 1.00 0.00 HATOM 6238 1HB GLN A 565 11.159 79.390 −11.919 1.00 0.00 H ATOM 6239 2HBGLN A 565 10.853 78.107 −13.114 1.00 0.00 H ATOM 6240 1HG GLN A 56513.350 78.312 −11.399 1.00 0.00 H ATOM 6241 2HG GLN A 565 11.943 77.284−11.039 1.00 0.00 H ATOM 6242 1HE2 GLN A 565 14.793 75.819 −13.429 1.000.00 H ATOM 6243 2HE2 GLN A 565 15.011 77.155 −12.321 1.00 0.00 H ATOM6244 N GLU A 566 10.633 79.610 −15.329 1.00 0.00 N ATOM 6245 CA GLU A566 9.396 80.090 −15.910 1.00 0.00 C ATOM 6246 C GLU A 566 8.364 80.271−14.786 1.00 0.00 C ATOM 6247 O GLU A 566 8.512 79.695 −13.707 1.00 0.00O ATOM 6248 CB GLU A 566 8.920 79.056 −16.939 1.00 0.00 C ATOM 6249 CGGLU A 566 9.970 78.771 −18.028 1.00 0.00 C ATOM 6250 CD GLU A 566 9.52477.609 −18.888 1.00 0.00 C ATOM 6251 OE1 GLU A 566 9.498 76.470 −18.3751.00 0.00 O ATOM 6252 OE2 GLU A 566 9.095 77.827 −20.042 1.00 0.00 O1−ATOM 6253 H GLU A 566 10.914 78.677 −15.594 1.00 0.00 H ATOM 6254 HA GLUA 566 9.577 81.037 −16.419 1.00 0.00 H ATOM 6255 1HB GLU A 566 8.69978.116 −16.435 1.00 0.00 H ATOM 6256 2HB GLU A 566 8.020 79.423 −17.4331.00 0.00 H ATOM 6257 1HG GLU A 566 10.093 79.653 −18.655 1.00 0.00 HATOM 6258 2HG GLU A 566 10.922 78.523 −17.559 1.00 0.00 H ATOM 6259 NVAL A 567 7.311 81.048 −15.041 1.00 0.00 N ATOM 6260 CA VAL A 567 6.39381.519 −14.014 1.00 0.00 C ATOM 6261 C VAL A 567 5.008 80.902 −14.2581.00 0.00 C ATOM 6262 O VAL A 567 4.434 81.090 −15.329 1.00 0.00 O ATOM6263 CB VAL A 567 6.327 83.057 −14.061 1.00 0.00 C ATOM 6264 CG1 VAL A567 5.444 83.599 −12.930 1.00 0.00 C ATOM 6265 CG2 VAL A 567 7.72683.677 −13.924 1.00 0.00 C ATOM 6266 H VAL A 567 7.117 81.340 −15.9891.00 0.00 H ATOM 6267 HA VAL A 567 6.773 81.240 −13.031 1.00 0.00 H ATOM6268 HB VAL A 567 5.919 83.374 −15.021 1.00 0.00 H ATOM 6269 1HG1 VAL A567 5.412 84.688 −12.984 1.00 0.00 H ATOM 6270 2HG1 VAL A 567 4.43483.202 −13.035 1.00 0.00 H ATOM 6271 3HG1 VAL A 567 5.856 83.295 −11.9691.00 0.00 H ATOM 6272 1HG2 VAL A 567 7.648 84.764 −13.960 1.00 0.00 HATOM 6273 2HG2 VAL A 567 8.165 83.377 −12.972 1.00 0.00 H ATOM 6274 3HG2VAL A 567 8.360 83.331 −14.740 1.00 0.00 H ATOM 6275 N PRO A 568 4.44080.187 −13.277 1.00 0.00 N ATOM 6276 CA PRO A 568 3.067 79.711 −13.3371.00 0.00 C ATOM 6277 C PRO A 568 2.072 80.863 −13.131 1.00 0.00 C ATOM6278 O PRO A 568 1.406 80.939 −12.097 1.00 0.00 O ATOM 6279 CB PRO A 5682.965 78.650 −12.233 1.00 0.00 C ATOM 6280 CG PRO A 568 4.390 78.118−12.122 1.00 0.00 C ATOM 6281 CD PRO A 568 5.205 79.392 −12.332 1.000.00 C ATOM 6282 HA PRO A 568 2.889 79.234 −14.301 1.00 0.00 H ATOM 62831HB PRO A 568 2.622 79.117 −11.310 1.00 0.00 H ATOM 6284 2HB PRO A 5682.256 77.879 −12.534 1.00 0.00 H ATOM 6285 1HG PRO A 568 4.535 77.670−11.139 1.00 0.00 H ATOM 6286 2HG PRO A 568 4.559 77.366 −12.892 1.000.00 H ATOM 6287 1HD PRO A 568 6.187 79.173 −12.751 1.00 0.00 H ATOM6288 2HD PRO A 568 5.324 79.948 −11.401 1.00 0.00 H ATOM 6289 N SER A569 1.983 81.771 −14.102 1.00 0.00 N ATOM 6290 CA SER A 569 1.220 82.996−13.953 1.00 0.00 C ATOM 6291 C SER A 569 −0.274 82.724 −13.756 1.000.00 C ATOM 6292 O SER A 569 −1.025 82.592 −14.720 1.00 0.00 O ATOM 6293CB SER A 569 1.492 83.920 −15.140 1.00 0.00 C ATOM 6294 OG SER A 5692.876 84.216 −15.195 1.00 0.00 O ATOM 6295 H SER A 569 2.457 81.619−14.980 1.00 0.00 H ATOM 6296 HA SER A 569 1.645 83.593 −13.146 1.000.00 H ATOM 6297 1HB SER A 569 1.188 83.426 −16.063 1.00 0.00 H ATOM6298 2HB SER A 569 0.926 84.844 −15.019 1.00 0.00 H ATOM 6299 HG SER A569 3.050 84.797 −15.940 1.00 0.00 H ATOM 6300 N TRP A 570 −0.678 82.674−12.486 1.00 0.00 N ATOM 6301 CA TRP A 570 −1.984 82.399 −11.910 1.000.00 C ATOM 6302 C TRP A 570 −1.711 82.073 −10.437 1.00 0.00 C ATOM 6303O TRP A 570 −2.362 82.579 −9.521 1.00 0.00 O ATOM 6304 CB TRP A 570−2.727 81.241 −12.599 1.00 0.00 C ATOM 6305 CG TRP A 570 −2.107 79.879−12.487 1.00 0.00 C ATOM 6306 CD1 TRP A 570 −1.190 79.346 −13.325 1.000.00 C ATOM 6307 CD2 TRP A 570 −2.343 78.865 −11.465 1.00 0.00 C ATOM6308 CE2 TRP A 570 −1.532 77.729 −11.757 1.00 0.00 C ATOM 6309 CE3 TRP A570 −3.153 78.786 −10.309 1.00 0.00 C ATOM 6310 NE1 TRP A 570 −0.83978.079 −12.898 1.00 0.00 N ATOM 6311 CZ2 TRP A 570 −1.550 76.581 −10.9511.00 0.00 C ATOM 6312 CZ3 TRP A 570 −3.162 77.644 −9.488 1.00 0.00 CATOM 6313 CH2 TRP A 570 −2.364 76.537 −9.810 1.00 0.00 C ATOM 6314 H TRPA 570 −0.020 82.847 −11.740 1.00 0.00 H ATOM 6315 HA TRP A 570 −2.62883.270 −12.035 1.00 0.00 H ATOM 6316 1HB TRP A 570 −3.726 81.145 −12.1731.00 0.00 H ATOM 6317 2HB TRP A 570 −2.806 81.442 −13.667 1.00 0.00 HATOM 6318 HD1 TRP A 570 −0.846 79.912 −14.179 1.00 0.00 H ATOM 6319 HE3TRP A 570 −3.787 79.617 −10.036 1.00 0.00 H ATOM 6320 HE1 TRP A 570−0.154 77.545 −13.413 1.00 0.00 H ATOM 6321 HZ2 TRP A 570 −0.936 75.730−11.209 1.00 0.00 H ATOM 6322 HZ3 TRP A 570 −3.785 77.618 −8.606 1.000.00 H ATOM 6323 HH2 TRP A 570 −2.374 75.654 −9.187 1.00 0.00 H ATOM6324 N LEU A 571 −0.684 81.257 −10.198 1.00 0.00 N ATOM 6325 CA LEU A571 −0.310 80.826 −8.865 1.00 0.00 C ATOM 6326 C LEU A 571 0.301 82.010−8.113 1.00 0.00 C ATOM 6327 O LEU A 571 0.222 82.081 −6.892 1.00 0.00 OATOM 6328 CB LEU A 571 0.648 79.635 −8.972 1.00 0.00 C ATOM 6329 CG LEUA 571 1.046 79.027 −7.618 1.00 0.00 C ATOM 6330 CD1 LEU A 571 −0.14578.402 −6.882 1.00 0.00 C ATOM 6331 CD2 LEU A 571 2.112 77.951 −7.8481.00 0.00 C ATOM 6332 H LEU A 571 −0.126 80.911 −10.965 1.00 0.00 H ATOM6333 HA LEU A 571 −1.183 80.416 −8.357 1.00 0.00 H ATOM 6334 1HB LEU A571 0.179 78.842 −9.554 1.00 0.00 H ATOM 6335 2HB LEU A 571 1.568 79.951−9.464 1.00 0.00 H ATOM 6336 HG LEU A 571 1.482 79.800 −6.985 1.00 0.00H ATOM 6337 1HD1 LEU A 571 0.191 77.987 −5.932 1.00 0.00 H ATOM 63382HD1 LEU A 571 −0.901 79.166 −6.698 1.00 0.00 H ATOM 6339 3HD1 LEU A 571−0.574 77.608 −7.493 1.00 0.00 H ATOM 6340 1HD2 LEU A 571 2.400 77.514−6.892 1.00 0.00 H ATOM 6341 2HD2 LEU A 571 1.709 77.173 −8.496 1.000.00 H ATOM 6342 3HD2 LEU A 571 2.986 78.400 −8.320 1.00 0.00 H ATOM6343 N GLU A 572 0.852 82.980 −8.844 1.00 0.00 N ATOM 6344 CA GLU A 5721.341 84.233 −8.285 1.00 0.00 C ATOM 6345 C GLU A 572 0.182 85.156−7.876 1.00 0.00 C ATOM 6346 O GLU A 572 0.393 86.314 −7.523 1.00 0.00 OATOM 6347 CB GLU A 572 2.340 84.906 −9.241 1.00 0.00 C ATOM 6348 CG GLUA 572 2.060 84.678 −10.734 1.00 0.00 C ATOM 6349 CD GLU A 572 2.97185.526 −11.614 1.00 0.00 C ATOM 6350 OE1 GLU A 572 3.935 86.094 −11.0641.00 0.00 O ATOM 6351 OE2 GLU A 572 2.695 85.568 −12.832 1.00 0.00 O1−ATOM 6352 H GLU A 572 0.949 82.867 −9.843 1.00 0.00 H ATOM 6353 HA GLU A572 2.044 84.023 −7.479 1.00 0.00 H ATOM 6354 1HB GLU A 572 2.328 85.984−9.082 1.00 0.00 H ATOM 6355 2HB GLU A 572 3.342 84.522 −9.049 1.00 0.00H ATOM 6356 1HG GLU A 572 2.226 83.629 −10.980 1.00 0.00 H ATOM 6357 2HGGLU A 572 1.026 84.944 −10.955 1.00 0.00 H ATOM 6358 N ASN A 573 −1.05884.665 −7.907 1.00 0.00 N ATOM 6359 CA ASN A 573 −2.196 85.306 −7.2681.00 0.00 C ATOM 6360 C ASN A 573 −2.767 84.332 −6.245 1.00 0.00 C ATOM6361 O ASN A 573 −3.040 84.729 −5.117 1.00 0.00 O ATOM 6362 CB ASN A 573−3.264 85.719 −8.290 1.00 0.00 C ATOM 6363 CG ASN A 573 −2.961 87.009−9.052 1.00 0.00 C ATOM 6364 ND2 ASN A 573 −1.744 87.543 −8.999 1.000.00 N ATOM 6365 OD1 ASN A 573 −3.840 87.549 −9.716 1.00 0.00 O ATOM6366 H ASN A 573 −1.247 83.801 −8.394 1.00 0.00 H ATOM 6367 HA ASN A 573−1.877 86.242 −6.810 1.00 0.00 H ATOM 6368 1HB ASN A 573 −3.376 84.933−9.037 1.00 0.00 H ATOM 6369 2HB ASN A 573 −4.215 85.873 −7.780 1.000.00 H ATOM 6370 1HD2 ASN A 573 −1.545 88.396 −9.503 1.00 0.00 H ATOM6371 2HD2 ASN A 573 −1.020 87.096 −8.455 1.00 0.00 H ATOM 6372 N MET A574 −2.938 83.056 −6.604 1.00 0.00 N ATOM 6373 CA MET A 574 −3.53682.100 −5.674 1.00 0.00 C ATOM 6374 C MET A 574 −2.607 81.775 −4.4991.00 0.00 C ATOM 6375 O MET A 574 −3.063 81.293 −3.469 1.00 0.00 O ATOM6376 CB MET A 574 −4.021 80.838 −6.395 1.00 0.00 C ATOM 6377 CG MET A574 −5.100 81.186 −7.429 1.00 0.00 C ATOM 6378 SD MET A 574 −6.08379.784 −8.027 1.00 0.00 S ATOM 6379 CE MET A 574 −7.156 79.513 −6.5891.00 0.00 C ATOM 6380 H MET A 574 −2.653 82.747 −7.523 1.00 0.00 H ATOM6381 HA MET A 574 −4.518 82.459 −5.365 1.00 0.00 H ATOM 6382 1HB MET A574 −3.182 80.367 −6.907 1.00 0.00 H ATOM 6383 2HB MET A 574 −4.44180.142 −5.669 1.00 0.00 H ATOM 6384 1HG MET A 574 −5.805 81.895 −6.9951.00 0.00 H ATOM 6385 2HG MET A 574 −4.633 81.632 −8.307 1.00 0.00 HATOM 6386 1HE MET A 574 −7.829 78.680 −6.789 1.00 0.00 H ATOM 6387 2HEMET A 574 −6.544 79.284 −5.716 1.00 0.00 H ATOM 6388 3HE MET A 574−7.740 80.413 −6.396 1.00 0.00 H ATOM 6389 N ALA A 575 −1.315 82.091−4.595 1.00 0.00 N ATOM 6390 CA ALA A 575 −0.416 82.022 −3.447 1.00 0.00C ATOM 6391 C ALA A 575 −0.664 83.189 −2.483 1.00 0.00 C ATOM 6392 O ALAA 575 0.094 83.389 −1.534 1.00 0.00 O ATOM 6393 CB ALA A 575 1.03881.992 −3.924 1.00 0.00 C ATOM 6394 H ALA A 575 −0.932 82.389 −5.4811.00 0.00 H ATOM 6395 HA ALA A 575 −0.534 81.059 −2.950 1.00 0.00 H ATOM6396 1HB ALA A 575 1.703 81.940 −3.062 1.00 0.00 H ATOM 6397 2HB ALA A575 1.196 81.119 −4.557 1.00 0.00 H ATOM 6398 3HB ALA A 575 1.252 82.896−4.493 1.00 0.00 H ATOM 6399 N TYR A 576 −1.701 83.985 −2.747 1.00 0.00N ATOM 6400 CA TYR A 576 −2.199 85.064 −1.919 1.00 0.00 C ATOM 6401 CTYR A 576 −3.732 85.020 −1.989 1.00 0.00 C ATOM 6402 O TYR A 576 −4.39686.058 −1.981 1.00 0.00 O ATOM 6403 CB TYR A 576 −1.628 86.397 −2.4271.00 0.00 C ATOM 6404 CG TYR A 576 −0.124 86.376 −2.638 1.00 0.00 C ATOM6405 CD1 TYR A 576 0.757 86.560 −1.557 1.00 0.00 C ATOM 6406 CD2 TYR A576 0.416 86.131 −3.915 1.00 0.00 C ATOM 6407 CE1 TYR A 576 2.147 86.477−1.745 1.00 0.00 C ATOM 6408 CE2 TYR A 576 1.806 86.048 −4.105 1.00 0.00C ATOM 6409 CZ TYR A 576 2.686 86.210 −3.018 1.00 0.00 C ATOM 6410 OHTYR A 576 4.037 86.113 −3.190 1.00 0.00 O ATOM 6411 H TYR A 576 −2.22683.863 −3.601 1.00 0.00 H ATOM 6412 HA TYR A 576 −1.829 84.941 −0.9001.00 0.00 H ATOM 6413 1HB TYR A 576 −2.086 86.649 −3.383 1.00 0.00 HATOM 6414 2HB TYR A 576 −1.842 87.184 −1.704 1.00 0.00 H ATOM 6415 HD1TYR A 576 0.367 86.768 −0.572 1.00 0.00 H ATOM 6416 HD2 TYR A 576 −0.24086.004 −4.764 1.00 0.00 H ATOM 6417 HE1 TYR A 576 2.815 86.618 −0.9071.00 0.00 H ATOM 6418 HE2 TYR A 576 2.205 85.858 −5.090 1.00 0.00 H ATOM6419 HH TYR A 576 4.230 85.929 −4.112 1.00 0.00 H ATOM 6420 N GLU A 577−4.277 83.803 −2.085 1.00 0.00 N ATOM 6421 CA GLU A 577 −5.700 83.521−2.197 1.00 0.00 C ATOM 6422 C GLU A 577 −6.494 84.232 −1.089 1.00 0.00C ATOM 6423 O GLU A 577 −6.017 84.390 0.036 1.00 0.00 O ATOM 6424 CB GLUA 577 −5.886 81.993 −2.171 1.00 0.00 C ATOM 6425 CG GLU A 577 −7.32381.463 −2.094 1.00 0.00 C ATOM 6426 CD GLU A 577 −8.184 81.877 −3.2721.00 0.00 C ATOM 6427 OE1 GLU A 577 −8.841 80.984 −3.840 1.00 0.00 OATOM 6428 OE2 GLU A 577 −8.304 83.098 −3.488 1.00 0.00 O1− ATOM 6429 HGLU A 577 −3.686 82.984 −2.085 1.00 0.00 H ATOM 6430 HA GLU A 577 −6.05183.802 −3.190 1.00 0.00 H ATOM 6431 1HB GLU A 577 −5.465 81.560 −3.0781.00 0.00 H ATOM 6432 2HB GLU A 577 −5.377 81.579 −1.300 1.00 0.00 HATOM 6433 1HG GLU A 577 −7.308 80.374 −2.067 1.00 0.00 H ATOM 6434 2HGGLU A 577 −7.802 81.842 −1.191 1.00 0.00 H ATOM 6435 N HIS A 578 −7.71084.665 −1.417 1.00 0.00 N ATOM 6436 CA HIS A 578 −8.659 85.329 −0.5391.00 0.00 C ATOM 6437 C HIS A 578 −10.078 84.816 −0.843 1.00 0.00 C ATOM6438 O HIS A 578 −11.063 85.502 −0.560 1.00 0.00 O ATOM 6439 CB HIS A578 −8.569 86.853 −0.742 1.00 0.00 C ATOM 6440 CG HIS A 578 −7.45287.542 0.004 1.00 0.00 C ATOM 6441 CD2 HIS A 578 −7.475 88.455 1.0301.00 0.00 C ATOM 6442 ND1 HIS A 578 −6.106 87.352 −0.276 1.00 0.00 NATOM 6443 CE1 HIS A 578 −5.390 88.110 0.568 1.00 0.00 C ATOM 6444 NE2HIS A 578 −6.182 88.820 1.372 1.00 0.00 N ATOM 6445 H HIS A 578 −8.05384.543 −2.359 1.00 0.00 H ATOM 6446 HA HIS A 578 −8.390 85.138 0.4991.00 0.00 H ATOM 6447 1HB HIS A 578 −8.414 87.072 −1.798 1.00 0.00 HATOM 6448 2HB HIS A 578 −9.496 87.320 −0.407 1.00 0.00 H ATOM 6449 HD2HIS A 578 −8.418 88.779 1.444 1.00 0.00 H ATOM 6450 HD1 HIS A 578 −5.82886.722 −1.016 1.00 0.00 H ATOM 6451 HE1 HIS A 578 −4.311 88.087 0.5321.00 0.00 H ATOM 6452 N HIS A 579 −10.211 83.640 −1.458 1.00 0.00 N ATOM6453 CA HIS A 579 −11.482 83.026 −1.836 1.00 0.00 C ATOM 6454 C HIS A579 −11.547 81.576 −1.348 1.00 0.00 C ATOM 6455 O HIS A 579 −12.30781.282 −0.426 1.00 0.00 O ATOM 6456 CB HIS A 579 −11.732 83.130 −3.3511.00 0.00 C ATOM 6457 CG HIS A 579 −12.230 84.473 −3.835 1.00 0.00 CATOM 6458 CD2 HIS A 579 −12.744 84.873 −5.045 1.00 0.00 C ATOM 6459 ND1HIS A 579 −12.262 85.613 −3.039 1.00 0.00 N ATOM 6460 CE1 HIS A 579−12.770 86.620 −3.766 1.00 0.00 C ATOM 6461 NE2 HIS A 579 −13.099 86.214−4.989 1.00 0.00 N ATOM 6462 H HIS A 579 −9.392 83.100 −1.699 1.00 0.00H ATOM 6463 HA HIS A 579 −12.305 83.637 −1.465 1.00 0.00 H ATOM 6464 1HBHIS A 579 −10.803 82.934 −3.887 1.00 0.00 H ATOM 6465 2HB HIS A 579−12.483 82.397 −3.647 1.00 0.00 H ATOM 6466 HD2 HIS A 579 −12.819 84.167−5.859 1.00 0.00 H ATOM 6467 HD1 HIS A 579 −11.931 85.573 −2.085 1.000.00 H ATOM 6468 HE1 HIS A 579 −12.864 87.605 −3.332 1.00 0.00 H ATOM6469 N TYR A 580 −10.799 80.662 −1.963 1.00 0.00 N ATOM 6470 CA TYR A580 −10.795 79.248 −1.613 1.00 0.00 C ATOM 6471 C TYR A 580 −9.42878.633 −1.905 1.00 0.00 C ATOM 6472 O TYR A 580 −8.725 78.252 −0.9801.00 0.00 O ATOM 6473 CB TYR A 580 −11.895 78.510 −2.389 1.00 0.00 CATOM 6474 CG TYR A 580 −12.108 77.068 −1.959 1.00 0.00 C ATOM 6475 CD1TYR A 580 −11.545 75.996 −2.681 1.00 0.00 C ATOM 6476 CD2 TYR A 580−12.883 76.779 −0.820 1.00 0.00 C ATOM 6477 CE1 TYR A 580 −11.763 74.664−2.278 1.00 0.00 C ATOM 6478 CE2 TYR A 580 −13.100 75.450 −0.418 1.000.00 C ATOM 6479 CZ TYR A 580 −12.548 74.381 −1.145 1.00 0.00 C ATOM6480 OH TYR A 580 −12.778 73.093 −0.747 1.00 0.00 O ATOM 6481 H TYR A580 −10.188 80.935 −2.720 1.00 0.00 H ATOM 6482 HA TYR A 580 −11.05579.133 −0.560 1.00 0.00 H ATOM 6483 HXT TYR A 580 −9.081 78.534 −2.9231.00 0.00 H ATOM 6484 1HB TYR A 580 −12.845 79.026 −2.252 1.00 0.00 HATOM 6485 2HB TYR A 580 −11.642 78.491 −3.449 1.00 0.00 H ATOM 6486 HD1TYR A 580 −10.940 76.191 −3.554 1.00 0.00 H ATOM 6487 HD2 TYR A 580−13.318 77.583 −0.245 1.00 0.00 H ATOM 6488 HE1 TYR A 580 −11.327 73.851−2.840 1.00 0.00 H ATOM 6489 HE2 TYR A 580 −13.696 75.241 0.458 1.000.00 H ATOM 6490 HH TYR A 580 −13.329 73.094 0.039 1.00 0.00 H ENDMDLEND

Virtual Docking

The virtual docking and scoring of a large number of molecules in aprotein active site has proven to be a useful method for selectingmolecules for screening. It has the potential to be less biased thanpharmacophore-based methods, since the only assumption one must make isthe region of the protein surface to target.

Starting from the structure reported in Appendix I, a virtual dockingprotocol (using Gold 3.0.1) has been applyied to a collection of 220000compounds from the Asinex database that have been opportunely treated:the 2D structures have been initially converted into the corresponding3D structures using the Cerius² software and the 3D compounds have beenfiltered on the basis of the followings criteria:

-   -   Molecular weight≦550    -   Rotable bonds≦10    -   Number of H-bond acceptors≦11    -   Number of H-bond donors≦6    -   AlogP98≦6    -   Lipinski rule of five violations≦1

The resulting compounds have been submitted to conformational analysis(Cerius default parameters) and finally treated with OpenBabel using thefollowing options: -d (to remove hydroges); -p (add hydrogens atphysiological pH); -c (reset coordinates).

The resulting database of commercially available compounds has beenautomatically docked into the RNA binding site using the GOLD defaultparameters with the exception of the followings:

Population size=100

Select_pressure=1.1 N_island=5 Max Ops=100000 Niche_size=2 Pt_crosswt=95Allele_mutatewt=95 Migratewt=10 Radius=10 Origin=6.38; −29.48; 26.06Floodfill_atom_no=2465 No_run=10

Scoring function=chemscore

The 100 best ranking compounds (according to chemscore) were thanre-docked into the RNA binding site increasing the number of runs up to100. Visual inspection allowed to select the best candidate compoundsdefined by a chemscore value equal to or major than 25.

EXAMPLES Example 1 One-Pot Two-Steps Microwave-Assisted Synthesis ofN-Substituted 5-Alkylidene-thiazol-4-ones

General Procedure: To a solution of bis(carboxymethyl)trithiocarbonate 1(1 eq.) in DME, TEA (1 eq.) and the amine 2 (R₁NH₂, 1 eq.) were added.The reaction mixture was heated at 90° C. under microwave irradiationfor 10 min. After this time, the aldehyde (R₂CHO, 1 eq.) was added andthe mixture was heated at 110° C. under microwave irradiation for 5 min.The reaction mixture was evaporated to dryness and the residue wasadditioned with MeOH; the final rhodanine derivative was obtained as apure precipitate upon standing, isolated by filtration, washed withhexane and finally dried under high vacuum.

(Z)-5-(3-bromobenzylidene)-3-phenethyl-2-thioxothiazolidin-4-one (3a).Yellow solid. Mp 102-104° C. ¹H NMR (400 MHz, CDCl₃) 7.56-7.49 (3H, m),δ 7.36-7.13 (7H, m), δ 4.30-4.26 (2H, t, J=7.8 Hz), δ 2.96-2.92 (2H, t,J=7.8 Hz) ppm. ¹³C NMR (100 MHz, CDCl₃) 192.5, 167.3, 137.3, 137.1,135.3, 133.4, 133.1, 130.9, 130.7, 128.9, 126.9, 124.06, 123.0, 45.75,32.93 ppm. Anal. Calcd for (C₁₈H₁₄BrNOS₂): C, 53.47; H, 3.49; N, 3.46.Found: C, 53.36; H, 3.40; N, 3.55.

(Z)-5-(3-bromobenzylidene)-3-benzyl-2-thioxothiazolidin-4-one (3b).Yellow solid. Mp 112-113° C. ¹H NMR (400 MHz, CDCl₃) δ 7.55-7.47 (3H,m), δ 7.41-7.24 (7H, m), δ 5.25 (2H, s) ppm. ¹³C NMR (100 MHz, CDCl₃)192.5, 167.6, 135.3, 134.7, 133.5, 133.2, 131.2, 130.8, 129.0, 128.8,128.6, 128.3, 124.7, 123.5, 47.6 ppm. Anal. Calcd for (C₁₇H₁₂BrNOS₂): C,52.31; H, 3.10; N, 3.59. Found: C, 53.30; H, 3.21; N, 3.48.

(Z)-5-(3-bromobenzylidene)-3-ethynyl-2-thioxothiazolidin-4-one (3c).Orange solid. Mp 159-161° C. ¹H NMR (400 MHz, CDCl₃) δ 7.60 (1H, s), δ7.55 (1H,$), δ 7.51-7.49 (1H, d, J=7.7 Hz), δ 7.35-7.34 (1H, d, J=7.7Hz), δ 7.29-7.19 (1H, t, J=7.7 Hz), δ 4.81-4.80 (2H, d, J=2.1 Hz), δ2.19-2.18 (1H, t, J=2.1 Hz) ppm. ¹³C NMR (100 MHz, CDCl₃) 191.2, 166.4,135.2, 133.7, 133.6, 133.3, 133.2, 131.8, 131.6, 130.9, 130.7, 128.9,128.7, 124.4, 123.5, 75.7, 72.3, 33.6 ppm. Anal. Calcd for(C₁₂H₆BrNOS₂): C, 44.45; H, 1.87; N, 4.32. Found: C, 44.37; H, 1.76; N,4.42.

(Z)-5-(3-bromobenzylidene)-3-(2,2-dimethoxyethyl)-2-thioxothiazolidin-4-one(3d). Yellow solid. Mp 124-126° C. ¹H NMR (400 MHz, CDCl₃) δ 7.53-7.52(2H, m), δ 7.48-7.46 (1H, d, J=7.8 Hz), δ 7.33-7.31 (1H, d, J=7.8 Hz), δ7.28-7.24 (1H, t, J=7.8 Hz), δ 4.85-4.82 (1H, t, J=5.6 Hz), 4.19-4.18(2H, d, J=5.6 Hz), 3.31 (6H, s) ppm. ¹³C NMR (100 MHz, CDCl₃) 193.0,167.4, 135.3, 133.5, 133.2, 131.2, 130.7, 128.8, 124.5, 123.5, 99.3,53.9, 45.0 ppm. Anal. Calcd for (C₁₄H₁₄BrNO₃S₂): C, 43.30; H, 3.63; N,3.61. Found: C, 43.24; H, 3.60; N, 3.71.

(Z)-5-(3-bromobenzylidene)-3-butyl-2-thioxothiazolidin-4-one (3e).Yellow solid. Mp 113-115° C. ¹H NMR (400 MHz, CDCl₃) 7.51-7.45 (3H, m),7.33-7.24 (2H, m), 4.05-4.02 (2H, t, J=7.5 Hz), 1.61-1-59 (2H, m, J=7.5Hz), 1.32-1.29 (2H, m, J=7.5 Hz), 0.90-0.87 (3H, t, J=7.2 Hz) ppm. ¹³CNMR (100 MHz, CDCl₃) 192.7, 167.5, 135.4, 133.3, 133.2, 130.7, 128.7,124.9, 123.4, 44.6, 29.0, 20.1, 13.7 ppm. Anal. Calcd for(C₁₄H₁₄BrNOS₂): C, 47.19; H, 3.96; N, 3.93. Found: C, 47.28; H, 3.88; N,3.98.

(Z)-5-(3-methoxybenzylidene)-3-phenethyl-2-thioxothiazolidin-4-one (3f).Yellow solid. Mp 122-125. ¹H NMR (400 MHz, CDCl₃) 7.60 (1H, s),7.34-7.18 (6H, m), 7.03-7.01 (1H, d), 6.92 (2H, s), 4.29-4.25 (2H, t,J=7.9 Hz), 3.79 (3H, s), 2.96-2.92 (2H, t, J=7.9 Hz) ppm. ¹³C NMR (100MHz, CDCl₃) 193.1, 167.5, 160.1, 137.5, 134.6, 133.1, 130.4, 129.0,128.9, 128.7, 128.6, 126.8, 123.2, 116.9, 115.2, 55.4, 45.7, 32.9 ppm.Anal. Calcd for (C₁₉H₁₇NO₂S₂): C, 64.20; H, 4.82; N, 3.94. Found: C,64.31; H, 4.74; N, 3.85.

(Z)-5-((furan-2-yl)methylene)-3-phenethyl-2-thioxothiazolidin-4-one(3g). Orange solid. Mp 150-152° C. ¹H NMR (400 MHz, CDCl₃) 7.63 (1H, s),7.38 (1H, s), 7.3-7.1 (5H, m), 6.76 (1H, m), 6.52 (1H, m), 4.27-4.23(2H, t, J=7.9 Hz), 2.95-2.91 (2H, t, J=7.9 Hz) ppm. ¹³C NMR (100 MHz,CDCl₃) 194.3, 167.3, 150.2, 147.0, 137.6, 129.0, 128.6, 126.8, 120.9,118.6, 118.3, 113.5, 45.6, 33.0 ppm. Anal. Calcd for (C₁₆H₁₃NO₂S₂): C,60.93; H, 4.15; N, 4.44. Found: C, 60.89; H, 4.24; N, 4.35.

(Z)-3-phenethyl-5-((pyridin-3-yl)methylene)-2-thioxothiazolidin-4-one(3h). Yellow solid. Mp 138-140° C. ¹H NMR (400 MHz, CDCl₃) 8.69 (1H, s),8-57-8.56 (1H, d, J=4.4 Hz), 7.70-7.68 (1H, d, J=7.9 Hz), 7.59 (1H, s),7.36-7.33 (1H, dd, J=4.7 Hz, J=7.9 Hz), 7.26-7.16 (5H, m), 4.28-4.24(2H, t, J=7.9), 2.95-2.91 (2H, t, J=7.9 Hz) ppm. ¹³C NMR (100 MHz,CDCl₃) 192.0, 167.1, 151.9, 150.8, 137.3, 136.3, 129.4, 128.9, 128.8,128.7, 126.9, 125.5, 124.0, 45.8, 32.9 ppm. Anal. Calcd for(C₁₇H₁₄N₂OS₂): C, 62.55; H, 4.32; N, 8.58. Found: C, 62.58; H, 4.21; N,8.50.

(Z)-5-((naphthalen-3-yl)methylene)-3-phenethyl-2-thioxothiazolidin-4-one(3i). Yellow solid. Mp 174-176° C. ¹H NMR (400 MHz, CDCl₃) 7.90-7.79(5H, m), 7.53-7.46 (3H, m), 7.29-7.19 (5H, m), 4.30-4.26 (2H, t, J=7.9Hz), 2.98-2.94 (2H, t, J=7.9 Hz) ppm. ¹³C NMR (100 MHz, CDCl₃) 193.1,167.5, 137.6, 133.9, 133.2, 132.1, 130.8, 129.2, 129.0, 128.9, 128.7,128.3, 127.8, 127.2, 126.8, 126.2, 45.7, 33.0 ppm. Anal. Calcd for(C₂₂H₁₇NOS₂): C, 70.37; H, 4.56; N, 3.73. Found: C, 70.28; H, 4.46; N,3.70.

N-(2-((Z)-5-(3-Bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)ethyl)-2-hydroxybenzamide(3j). Yield 69%. Yellow solid. ¹H NMR (400 MHz, DMSO-d₆): δ (ppm) 12.32(s, 1H), 8.86 (t, J=5.2 Hz, 1H), 7.80 (s, 1H), 7.71 (s, 1H), 7.63 (d,J=7.9 Hz, 1H), 7.57-7.54 (m, 2H), 7.44 (t, J=7.9 Hz, 1H), 7.30 (t, J=7.7Hz, 1H), 6.78 (t, J=8.6 Hz, 2H), 4.20 (t, J=5.2 Hz, 1H), 3.57 (q, J=5.2Hz, 1H). ¹³C NMR (100 MHz, DMSO-d₆): δ (ppm) 194.2, 170.2, 167.6, 160.7,135.9, 133.9, 131.1, 129.0, 128.1, 124.8, 123.1, 115.4, 44.4, 36.7. MS(ESI) m/z: 462.9 [M−H]⁻. Anal. Calcd for (C₁₉H₁₅BrN₂O₃S₂): C, 49.25; H,3.26; N, 6.05. Found: C, 49.19; H, 3.34; N, 6.12.

N-(2-((Z)-5-(3-Fluorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)ethyl)-2-hydroxy-benzamide(3k). Yield 62%. Yellow solid. ¹H NMR (400 MHz, DMSO-d₆): δ (ppm) 12.31(1H, s), 8.85 (t, J=4.6 Hz, 1H), 7.72 (1H, s), 7.58-7.50 (m, 2H),7.45-7.37 (m, 2H), 7.31-7.29 (m, 2H), 6.80-6.76 (m, 2H), 4.20 (t, J=4.5Hz, 2H), 3.56 (q, J=4.6 Hz, 2H). ¹³C NMR (100 MHz, DMSO-d₆): δ (ppm)193.8, 169.8, 167.2, 164.8, 160.2, 135.4, 133.7, 131.7, 131.6, 130.8,127.6, 126.0, 125.9, 124.3, 118.6, 117.4, 114.9, 43.9, 36.2. MS (ESI)m/z: 401.5 [M−H]⁻. Anal. Calcd for (C₁₉H₁₅FN₂O₃S₂): C, 56.70; H, 3.76;N, 6.96. Found: C, 56.59; H, 3.83; N, 6.84.

Example 2 Chemistry Synthesis of pyrrolidine-2,5-dione derivatives

General Procedure for the synthesis of compounds 5: To a solution ofpotassium tert-butoxide, from 1.13 g (29 mmol, 1.2 eq) of potassium in15 mL of tert-butyl alcohol at reflux was added 4.86 mL (29 mmol, 1.2eq) of diethyl succinate in 2.8 mL of tert-butyl alcohol. A solution ofthe opportune benzaldehyde 4 (1 eq) in 2.6 mL of tert-butyl alcohol wasadded dropwise and the resulting heterogeneous mixture was refluxed for2 h and then at r.t. overnight. After cooling, 30 mL of water was addedand tert-butyl alcohol was removed by distillation. To this mixture asolution of 3.12 g (55.6 mmol, 2.3 eq) of KOH in 10 mL of water wasadded and mixture was heated at reflux for 4 h. The mixture was washedwith Et₂O. The acqueous layer was diluited with water and conc. HCl wasadded up to pH 1. Then it was stirred 5 min. and it was extracted withEt₂O, dried over Na₂SO₄ and then solvent was removed. The crude productwas recrystallized from cyclo hexane/hexane.

The latter intermediate (1.31 g, 5.87 mmol, 1 eq) was dissolved in THF,acetic anhydride (1.22 mL, 2.2 eq) was added and the resulting mixturestirred at room temperature for 5 h. Then THF was removed and tert-butylmethylether (MTB-ether) was added to induce a more completecrystallization. The crystals are filtered, washed with MTB-ether anddried in vacuo.

General Procedure for the synthesis of compounds 6: Compounds withgeneral structure 5 and the opportune amine (1 eq.) were suspended in aDMF (3 mL) and the mixture was heated with MW at 150° C. for 10 min.Then water was added and the solution was extracted with CH₂Cl₂. Theorganic layers were collected, washed with brine and dried over Na₂SO₄.The solvent was removed and residue was crystallized in EtOH to obtainthe final product.

(E)-2-(3-fluorobenzylidene)succinic acid: ¹H NMR (400 MHz, DMSO-d₆) δ3.39 (s, 2H), δ 7.08-7.2 (m, 3H), δ 7.37-4.43 (m, 1H), δ 7.63 (m, 1H), δ12.48 (br s, 2H) ppm. MS (ESI) m/z: 223 [M−H]⁻. Anal. Calcd for(C₁₁H₉FO₄): C, 58.93; H, 4.05. Found: C, 58.90; H, 3.98.

(E)-2-(3-bromobenzylidene)succinic acid: ¹H NMR (400 MHz, DMSO-d₆) δ3.26 (s, 2H), δ 7.32-7.33 (m, 2H), δ 7.48-7.53 (m, 2H), δ 7.62 (s, 1H),δ 12.55 (br s, 2H) ppm. MS (ESI) m/z: 284 [M−H]⁻. Anal. Calcd for(C₁₁H₉BrO₄): C, 46.34; H, 3.18. Found: C, 46.38; H, 3.28.

(E)-3-(3-fluorobenzylidene)-dihydrofuran-2,5-dione (5a): ¹H NMR (400MHz, DMSO-d₆) δ 3.93-3.94 (d, 2H), δ 7.23-7.29 (m, 1H), δ 7.42-7.48 (m,3H), 7.57 (s, 1H) ppm. MS (ESI) m/z: 205 [M−H]⁻. Anal. Calcd for(C₁₁H₇FO₃): C, 64.08; H, 3.42. Found: C, 64.12; H, 3.38.

(E)-3-(3-bromobenzylidene)-dihydrofuran-2,5-dione (5b): ¹H NMR (400 MHz,DMSO-d₆) δ 3.94-3.95 (d, 2H), δ 7.53-7.62 (m, 3H), δ 7.80 (s, 1H) ppm.MS (ESI) m/z: 266 [M−H]⁻. Anal. Calcd for (C₁₁H₇BrO₃): C, 49.47; H,2.64. Found: C, 49.56; H, 2.66.

3-((E)-3-(3-fluorobenzylidene)-2,5-dioxopyrrolidin-1-yl)-N-(2-hydroxyphenyl)propanamide(6a): ¹H NMR (400 MHz, DMSO-d₆) δ 2.59-2.65 (t, 2H, J=6.3 Hz), δ 3.66(s, 2H), δ 3.68-3.65 (t, 2H, J=6.3 Hz), δ 6.63-6.70 (t, 1H, J=7.2 Hz), δ6.74-6.78 (d, 1H), δ 6.82-6.88 (t, 1H, J=7.2 Hz), 7.15-7.23 (d, 1H),7.38-7.46 (m, 4H), 7.53-7.58 (d, 1H), 9.29 (s, 1H), 9.55 (s, 1H) ppm.¹³C NMR (100 MHz, DMSO-d₆) 34.1, 34.3, 35.4, 116.2, 116.8, 117.1, 119.3,123.5, 125.3, 126.4, 126.8, 127.3, 131.1, 131.3, 136.9, 148.7, 161.5,169.5, 170.7, 174.4 ppm. MS (ESI) m/z: 367 [M−H]⁻. Anal. Calcd for(C₂₀H₁₇FN₂O₄): C, 65.21; H, 4.65; N, 7.60. Found: C, 65.14; H, 4.72; N,7.66.

3-((E)-3-(3-bromobenzylidene)-2,5-dioxopyrrolidin-1-yl)-N-(2-hydroxyphenyl)propanamide(6b): ¹H NMR (400 MHz, DMSO-d₆) δ 2.61 (t, 2H, J=7.1Hz), δ 3.66 (s, 2H),δ 3.71 (t, 2H, J=7.1 Hz), δ 6.67 (t, 1H, J=7.4 Hz), δ 6.76 (d, 1H, J=7.6Hz), 6.86 (t, 1H, J=7.4 Hz), 7.31-7.41 (m, 2H), 7.53-7.60 (m, 3H), 7.77(s, 1H), 9.28 (s, 1H), 9.54 (s, 1H) ppm. ¹³C NMR (100 MHz, DMSO-d₆)δ3.5, 33.6, 34.8, 115.7, 118.8, 122.2, 123.9, 124.6, 125.3, 126.9,128.7, 130.3, 130.9, 132.3, 132.5, 136.4, 148.2, 168.2, 170.1, 173.8ppm. MS (ESI) m/z: 428.3 [M−H]⁻. Anal. Calcd for (C₂₀H₁₇BrN₂O₄): C,55.96; H, 3.99; N, 6.53. Found: C, 55.88; H, 4.06; N, 6.46.

Example 3

4-(4,6-dichloro-1,3,5-triazin-2-yl)morpholine (8): To a stirred solutionof cyanuric chloride 7 (1 g; 5.42 mmol) in dimethoxy ethane (50 mL) at30° C., morpholine (470.1 μL; 5.42 mmol) was added dropwise. Thereaction mixture was vigorously stirred for 3 h at −30° C. then warmedup to room temperature and washed with HCl 3N, water, brine and finallydried over anhydrous Na₂SO₄. The product is obtained as a white solidused in the next step without further purification.

Yield=79%; R_(f) (Et₂O/Hex: 2:1)=0.62; Mp 156.7-156.9° C.; ¹H-NMR (400MHz, CD₃OD): δ (ppm) 3.80 (t, J=4.59 Hz, 4H); 3.66 (t, J=4.59 Hz, 4H);¹³C-NMR (100 MHz, CDCl₃): δ (ppm) 170.44, 164.11, 66.37, 44.47; MS(ESI): m/z 235.1 [M+H]⁺, 257.2 [M+Na]⁺; Anal. Calcd for (C₇H₈Cl₂N₄O): C,35.77; H, 3.43; N, 23.83. Found: C, 35.74; H, 3.38; N, 23.92.

4-chloro-N-(4-fluorophenyl)-6-morpholino-1,3,5-triazin-2-amine (9): To astirred solution of compound 8 (650 mg, 2.76 mmol) in dichloromethane,4-fluoro aniline (310.81 μL, 2.71 mmol) was added. The reaction mixturewas refluxed for 12 h and then washed with HCl 3N, water, brine andfinally dried over anhydrous Na₂SO₄. The organic phase was evaporated todryness and the white residue was dissolved with the minimum amount ofdichloromethane; by addition of petroleum ether the final compoundprecipitated as a white solid and was collected by filtration.

Yield=90%; R_(f) (Et₂O:Hex 2:1)=0.51; Mp 170-172° C.; ¹H-NMR (400 MHz,CDCl₃): δ (ppm) 7.38 (q, J=8.60, 2H); 6.97 (t, J=8.63 Hz, 2H); 3.78(brs, 2H); 3.72 (brs, 2H); 3.67-3.66 (m, 4H); MS (ESI): m/z 310.7[M+H]⁺; 332.6 [M+Na]⁺; Anal. Calcd for (C₁₃H₁₃ClFN₅O): C, 50.41; H,4.23; N, 22.61. Found: C, 50.35; H, 4.19; N, 22.69.

N-(4-fluorophenyl)-4-hydrazinyl-6-morpholino-1,3,5-triazin-2-amine (10):To a solution of 9 (900 mg; 2.69 mmol) in dichloromethane, hydrazine(544.2 μL, 10.76 mmol) was added and the resulting mixture was refluxedfor 12 h. After cooling down to room temperature, the mixture was washedwith water, brine and finally dried over anhydrous Na₂SO₄. The organicphase was evaporated to dryness and the residue was dissolved with theminimum amount of dichloromethane; by addition of petroleum ether thefinal compound precipitated as a white solid and was collected byfiltration.

Yield=70%; R_(f) (CH₂Cl₂:CH₃OH 95:5)=0.54; MS (ESI): m/z 306 [M+H]⁺;Anal. Calcd for (C₁₃H₁₆FN₇O): C, 51.14; H, 5.28; N, 32.11. Found: C,51.07; H, 5.33; N, 32.02.

Synthesis of the Final Compounds 11a-c.

General procedure: To a stirred solution of 10 in toluene, the opportunealdehyde (2 eq) was added and the resuting mixture was refluxed for 3 husing a Dean-Stark apparatus for azeotropical removal of water. Thereaction mixture was evaporated to dryness and the resulting residue wasdissolved with the minimum amount of dichloromethane; by addition ofpetroleum ether the final compound precipitated and collected byfiltration.

(E)-N-(4-fluorophenyl)-4-morpholino-6-(2-(naphthalen-1-ylmethylene)hydrazinyl)-1,3,5-triazin-2-amine(11a): Yield=80%; R_(f) (CH₂Cl₂:MeOH 95:5)=0.53; Mp 220.0-220.4° C.;¹H-NMR (400 MHz, CDCl₃): δ (ppm) 8.62 (1H); 8.47 (1H); 7.91-7.81 (m,3H); 7.53-7.49 (m, 5H); 6.99 (t, J=8.4; 3H); 3.82 (s, 4H); 3.76 (s, 4H);¹³C-NMR (100 MHz, CDCl₃): δ (ppm) 165.85, 161.14, 156.33, 142.59,133.83, 128.77, 127.56, 127.03, 126.82, 126.26, 121.81, 115.14, 77.62,76.99, 76.35, 66.75, 43.80; MS (ESI): m/z 444.2 [M+H]⁺; Anal. Calcd for(C₂₄H₂₂FN₇O): C, 65.00; H, 5.00; N, 22.11. Found: C, 65.06; H, 5.10; N,22.02.

(E)-N-(4-fluorophenyl)-4-morpholino-6-(2-(naphthalen-2-ylmethylene)hydrazinyl)-1,3,5-triazin-2-amine(11b): Yield=83%; R_(f) (CH₂Cl₂:MeOH 95:5)=0.62; Mp 225-226° C.; ¹H-NMR(400 MHz, CDCl₃): δ (ppm) 10.95 (brs, 1H); 8.22 (s, 1H); 7.93-7.83 (m,6H); 7.46-7.44 (m, 2H); 7.05 (t, J=8.5; 2H); 3.68 (s, 4H); 3.58 (s, 4H);¹³C-NMR (100, MHz, CDCl₃): δ (ppm) 165.26, 164.62, 158.94, 156.57,142.89, 137.18, 133.80, 133.48, 133.44, 133.28, 128.83, 128.59, 128.21,128.08, 127.14, 122.92, 121.76, 115.41, 115.19, 66.49, 43.90; MS (ESI):m/z 444.5 [M+H]⁺; Anal. Calcd for (C₂₄H₂₂FN₇O): C, 65.00; H, 5.00; N,22.11. Found: C, 65.05; H, 5.09; N, 22.14.

(E)-4-(2-(2,6-difluorobenzylidene)hydrazinyl)-N-(4-fluorophenyl)-6-morpholino-1,3,5-triazin-2-amine(11c): Yield=85%; R_(f) (CH₂Cl₂:MeOH: 95:5)=0.65; Mp 155.5-156° C.;¹H-NMR (CDCl₃): δ (ppm) 8.61 (s, 1H); 7.95 (s, 1H); 7.45 (brs, 3H);7.23-7.10 (m, 1H); 6.96-6.91 (t, J=8.5 Hz, 1H); 6.88-6.83 (t, J=8.5 Hz,2H); 3.75 (s, 4H); 3.68 (s, 4H); ¹³C-NMR (CDCl₃): δ (ppm) 163.60,163.47, 161.16, 158.60, 156.35, 133.33, 130.48, 121.75. 115.59, 115.15,112.07, 111.68, 77.63, 77.20, 76.36, 66.70, 43.83; MS (ESI): m/z 430[M+H]⁺; Anal. Calcd for (C₂₀H₁₈F₃N₇O): C, 55.94; H, 4.23; N, 22.83.Found: C, 55.96; H, 4.29; N, 22.88

(E)-2-((2-(4-(4-Fluorophenylamino)-6-morpholino-1,3,5-triazin-2-yl)hydrazono)methyl)phenol(11d). Mp 234° C. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 11.37 (brs, 1H),7.84 (s, 1H), 7.42 (brs, 1H), 7.22-7.19 (m, 1H), 7.09-7.07 (m, 1H),6.98-6.93 (m, 3H), 6.84-6.80 (m, 1H), 3.77-3.68 (m, 8H). MS (ESI) m/z:410.4 [M+H]⁺; 432 [M+Na]⁺. Anal. Calcd for (C₂₀H₂₀FN₇O₂): C, 58.67; H,4.92; N, 23.95. Found: C, 58.71; H, 4.86; N, 23.99.

Example 4

General procedure for the synthesis of compound 12a-c. To a stirredsolution of cyanuric chloride 7 (1 g, 5.42 mmol) in dimethoxyethane (35mL) at −30° C., the opportune benzylamine (1 eq) was added dropwise. Thereaction mixture was vigorously stirred for 3 h at −30° C. then, warmedup to room temperature and washed with 3N HCl, water, brine and finallydried over anhydrous Na₂SO₄. The organic phase was evaporated to drynessand the white residue was dissolved with the minimum amount ofdichloromethane; by addition of petroleum ether, the final compoundsprecipitated and were collected by filtration.

N-Benzyl-4,6-dichloro-1,3,5-triazin-2-amine (12a). Yield 85%. ¹H NMR(200 MHz, CDCl₃-d): δ (ppm) 7.30-7.26 (m, 5H), 4.48 (m, 2H), MS (ESI):m/z: 256.1 [M+H]⁺. Anal. Calcd for (C₁₀H₉Cl₂N₄): C, 47.08; H, 3.16; N,21.96. Found: C, 47.02; H, 3.21; N, 22.04.

4,6-Dichloro-N-(4-fluorobenzyl)-1,3,5-triazin-2-amine (12b): Yield 75%.Mp 151.0-151.5° C. ¹H NMR (400 MHz, CD₃OD-d₄): δ (ppm) 7.23-7.19 (m,2H), 6.98 (t, J=8.48, 2H), 6.19 (brs, 1H). MS (ESI) m/z: 274.1 [M+H]⁺.Anal. Calcd for (C₁₀H₇Cl₂FN₄): C, 43.98; H, 2.58; N, 20.52. Found: C,43.88; H, 2.62; N, 20.59.

4,6-Dichloro-N-(3-chlorobenzyl)-1,3,5-triazin-2-amine (12c): Yield 78%.Mp 149° C. ¹H NMR (400 MHz, CD₃OD-d₄): δ (ppm) 7.23-7.19 (m, 3H),7.13-7.10 (m, 1H), 6.58 (brs, 1H), 4.60 (d, J=6.29, 2H). ¹³C NMR (100MHz, CDCl₃-d): δ (ppm) 169.95, 165.98, 138.48, 134.76, 130.18, 128.24,127.70, 125.73, 44.68. MS (ESI) m/z: 289.5 [M+H]⁺; 311.5 [M+Na]⁺. Anal.Calcd for (C₁₀H₇Cl₃N₄): C, 41.48; H, 2.44; N, 19.35. Found: C, 41.45; H,2.38; N, 19.36.

General procedure for the synthesis of compounds 13a-d. To a suspensionof the opportune intermediate 12a-c (1 eq) in dichloromethane, theopportune amine (2 eq) was added dropwise. The reaction mixture wasstirred at room temperature for 12 h and then washed with 3N HCl, water,brine and finally dried over anhydrous Na₂SO₄. The organic phase wasevaporated to dryness and the white residue was dissolved with theminimum amount of dichloromethane; by addition of petroleum ether thefinal compounds precipitated and were collected by filtration.

N-Benzyl-4-chloro-6-morpholino-1,3,5-triazin-2-amine (13a). Yield 67%.¹H NMR (200 MHz, CDCl₃-d): δ (ppm) 7.28-7.25 (m, 5H), 7.07 (brs, 1H),4.58 (d, J=6 Hz, 2H), 3.74-3.65 (m, 8H). MS (ESI): m/z 306.8 [M+H]⁺.Anal. Calcd for (C₁₄H₁₆ClN₅O): C, 54.99; H, 5.27; N, 22.90. Found: C,55.05; H, 5.25; N, 22.87.

N2-Benzyl-6-chloro-N4,N4-diethyl-1,3,5-triazine-2,4-diamine (13b): Yield75%. ¹H NMR (200 MHz, CDCl₃-d): δ (ppm) 7.29-7.24 (m, 5H), 6.06 (brs,1H), 4.57 (s, 2H), 3.55-3.48 (m, 4H), 1.16-1.07 (m, 6H). MS (ESI) m/z:292.8 [M+H]⁺. Anal. Calcd for (C₁₄H₁₅Cl₂N₅): C, 57.63; H, 6.22; N,24.00. Found: C, 57.60; H, 6.16; N, 24.08.

4-Chloro-N-(3-chlorobenzyl)-6-morpholino-1,3,5-triazin-2-amine (13c):Yield 85%. Mp 168-168.5° C. ¹H NMR (400 MHz, CD₃OD-d₄): δ (ppm) 7.72 (s,1H), 7.19-7.16 (m, 2H), 6.67 (brs, 1H), 4.54-4.49 (m, 2H), 3.72-3.61 (m,8H). ¹³C NMR (100 MHz, CDCl₃-d): δ (ppm) 165.46, 164.34, 163.10, 144.97,134.07, 129.34, 128.90, 128.82, 115.42, 115.21, 66.54, 66.37, 44.03,43.79. MS (ESI) m/z: 340.1 [M+H]⁺. Anal. Calcd for (C₁₄H₁₅Cl₂N₅): C,49.43; H, 4.44; N, 20.59. Found: C, 49.40; H, 4.46; N, 20.51.

4-Chloro-N-(4-fluorobenzyl)-6-morpholino-1,3,5-triazin-2-amine (13d):Yield 95%. Mp 192° C. ¹H NMR (400 MHz, CD₃OD-d₄): δ (ppm) 7.23-7.17 (m,2H), 6.95 (t, J=8.43, 2H), 6.00 (brs, 1H), 4.52-4.47 (m, 2H), 3.72 (s,4H), 3.62 (s, 4H). MS (ESI) m/z: 324.7 [M+H]⁺. Anal. Calcd for(C₁₄H₁₅ClFN₅O): C, 51.94; H, 4.67; N, 21.63. Found: C, 51.88; H, 4.74;N, 21.60.

General procedure for the synthesis of compounds 14e-g and 15h-k. To asolution of the opportune intermediate 13a-d (1 eq) in dichloromethane,hydrazine (4 eq) was added and the resulting mixture was refluxed for 12h. After cooling down to room temperature, the mixture was washed withwater, brine and finally dried over anhydrous Na₂SO₄. The organic phasewas evaporated to dryness, the residue was dissolved in toluene andreacted with the opportune aldehyde (2 eq). The reaction mixture wasrefluxed for 3 h using a Dean-Stark apparatus for azeotropical removalof water. The reaction mixture was evaporated to dryness and theresulting residue was dissolved with the minimum amount ofdichloromethane; by addition of petroleum ether the desired compounds14e-g and 15h-k precipitated and were collected by filtration.

(E)-3-((2-(4-(Benzylamino)-6-morpholino)-1,3,5-triazin-2-yl)hydrazono)indolin-2-one(14e). Yield 80%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm), 12.39 (s, 1H),8.87 (s, 1H), 7.60-7.58 (m, 1H), 7.34-7-30 (m, 6H), 6.96-6.95 (m, 1H),6.83-6.81 (m, 1H), 6.15 (brs, 1H), 4.64 (s, 2H), 3.60-3.57 (m, 4H),1.26-1.12 (m, 6H). ¹³C NMR (CDCl₃-d): δ (ppm) 164.42, 163.26, 141.17,139.76, 138.15, 137.82, 129.86, 127.88, 126.80, 126.38, 122.17, 120.82,120.17, 110.26, 43, 99, 40.93, 12.03. MS (ESI) m/z: 431.5 [M+H]⁺. Anal.Calcd for (C₂₂H₂₂N₈O₂): C, 61.38; H, 5.15; N, 26.03. Found: C, 61.34; H,5.21; N, 26.09.

(Z)-3-(2-(4-(3-Chlorobenzylamino)-6-morpholino-1,3,5-triazin-2-yl)hydrazono)indolin-2-one(14f). Yield 71%. Mp 144-144.5° C. ¹H NMR (400 MHz, CD₃OD-d₄): δ (ppm)12.39 (s, 1H), 8.15 (s, 1H), 7.62 (d, J=6.80, 1H), 7.26 (s, 1H), 7.16(m, 4H), 7.00-6.90 (m, 1H), 6.77 (d, J=7.82), 4.53 (s, 2H), 3.75 (s,4H), 3.65 (s, 4H). ¹³C NMR (100 MHz, CDCl₃-d): δ (ppm) 165.08, 164.26,163.10, 141.13, 139.84, 134.33, 132.42, 130.15, 129.75, 127.68, 127.32,125.50, 122.93, 121.33, 120.88, 110.47, 66.76, 44.40, 43.77. MS (ESI)m/z: 465.9 [M+H]⁺. Anal. Calcd for (C₂₂H₂₁ClN₈O₂): C, 56.84; H, 4.55; N,24.10. Found: C, 56.88; H, 4.47; N, 24.11.

(E)-3-(2-(4-(benzylamino)-6-(diethylamino)-1,3,5-triazin-2-yl)hydrazono)indolin-2-one(14g) Yield 78%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 11.52 (s, 1H), 7.92(s, 2H), 7.33 (s, 3H), 7.18-7.17 (m, 1H), 7.01-6.99 (m, 1H), 6.91-6.87(m, 1H), 4.63 (s, 2H), 3.82-3.73 (m, 8H). MS (ESI) m/z: 417.5 [M+H]⁺.Anal. Calcd for (C₂₂H₂₄N₈O): C, 63.45; H, 5.81; N, 26.90. Found: C,63.53; H, 5.88; N, 26.81.

(E)-2-((2-(4-(4-fluorobenzylamino)-6-morpholino-1,3,5-triazin-2-yl)hydrazono)methyl)phenol(15h). Yield 87%. Mp 114-114.5° C. ¹H NMR (400 MHz, CD₃OD-d₄): δ (ppm)11.48 (s, 1H), 7.77 (s, 1H), 7.19 (s, 3H), 7.02 (s, 1H), 6.91 (s, 3H),6.80 (t, J=6.63 Hz, 1H), 4.47 (s, 2H), 3.74 (s, 4H), 3.65 (s, 4H). ¹³CNMR (100 MHz, CDCl₃-d): δ (ppm) 165.07, 163.85, 163.31, 160.82, 158.07,143.85, 134.75, 130.81, 129.78, 129.19, 119.18, 118.15, 117.02, 115.51,115.30, 66.81, 44.13, 43.72. MS (ESI) m/z: 424.4 [M+H]⁺; 446.4 [M+Na]⁺.Anal. Calcd for (C₂₁H₂₂FN₇O₂): C, 59.57; H, 5.24; N, 23.15. Found: C,59.56; H, 5.06; N, 23.14.

(E)-2-((2-(4-(Benzylamino)-6-morpholino-1,3,5-triazin-2-yl)hydrazono)methyl)phenol(15i). Yield 74%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 12.47 (s, 1H), 9.27(s, 1H), 7.51-7.49 (m, 1H), 7.32-7.23 (m, 5H), 7.15-7.13 (m, 1H),7.05-7.01 (m, 1H), 6.90-6.79 (m, 1H), 6.48 (brs, 1H), 4.64 (s, 2H),3.84-3.72 (m, 8H). ¹³C NMR (CDCl₃-d): δ (ppm) 166.07, 165.05, 164.13,163.32, 139.96, 138.83, 132.51, 129.99, 128.40, 127.41, 127.10, 122.74,121.16, 120.72, 110.48, 66.70, 44.88, 43.68. MS (ESI) m/z: 406.5 [M+H]⁺.Anal. Calcd for (C₂₁H₂₃N₇O₂): C, 62.21; H, 5.72; N, 24.18. Found: C,62.26; H, 5.64; N, 24.15.

(E)-2-((2-(4-(3-chlorobenzylamino)-6-morpholino-1,3,5-triazin-2-yl)hydrazono)methyl)phenol(15j). Yield 82%. Mp 163.5-164° C. ¹H NMR (400 MHz, CD₃OD-d₄): δ (ppm)11.51 (s, 1H), 7.83 (s, 1H), 7.29-7.07 (m, 3H), 6.96 (d, J=8.2, 1H),6.84 (t, J=7.4, 3H), 4.54 (d, J=4.9 Hz, 2H), 3.77 (s, 4H), 3.71 (s, 4H).¹³C NMR (100 Hz, CDCl₃-d): δ (ppm) 164.84, 158.00, 143.93, 141.09,134.32, 130.75, 129.76, 127.57, 127.34, 125.48, 119.10, 118.04, 116.93,66.68, 44.16, 43.66. MS (ESI) m/z: 440.9 [M+H]⁺; 462.9 [M+Na]⁺. Anal.Calcd for (C₂₁H₂₂ClN₇O₂): C, 57.34; H, 5.04; N, 22.29. Found: C, 57.37;H, 5.12; N, 22.21.

(E)-2-((2-(4-(benzylamino)-6-(diethylamino)-1,3,5-triazin-2-yl)hydrazono)methyl)phenol(15k). Yield 85%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 11.54 (brs, 1H),7.86 (s, 1H), 7.31-7.19 (m, 6H), 7.10-7.08 (m, 1H), 6.97-6.95 (m, 1H),6.85-6.82 (m, 1H), 5.24 (brs, 1H), 4.59-4.57 (m, 2H), 3.56 (m, 4H),1.18-1.11 (m, 6H). MS (ESI) m/z: 392.5 [M+H]⁺. Anal. Calcd for(C₂₁H₂₅N₇O): C, 64.43; H, 6.44; N, 25.05. Found: C, 64.38; H, 6.48; N,25.00.

Example 5

2-(6-(4-Fluorophenylamino)-2-(methylthio)pyrimidin-4-yl)ethanol (18). Amixture of 17 (0.28 mmol) and 4-fluoroaniline (1.12 mmol) indimethoxyethane was irradiated under microwave at 150° C. for 5 min. Thereaction mixture was then concentrated under reduced pressure, dilutedwith EtOAc and washed with water, dried and purified by flashchromatography (DCM/EtOAc:1/1) to get the desired product 18.

Yield 80%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 7.3 (m, 2H), 7.1 (t, 2H),6.62 (s, 1H), 6.1 (s, 1H), 3.95 (t, J=8 Hz, 2H), 2.75 (t, J=8 Hz, 2H),2.5 (s, 3H). ¹³C NMR (50 MHz, CD3OD-d₄: δ (ppm) 172.75, 167.07, 162.66,162.06, 157.88, 136.88, 123.84, 123.69, 116.42, 115.97, 101.83, 61.56,40.98, 14.16. MS (ESI) m/z: 280.3 [M+H]⁺. Anal. Calcd for (C₁₃H₁₄FN₃OS):C, 55.90; H, 5.05; N, 15.04. Found: C, 55.95; H, 5.12; N, 15.08.

2-(6-(4-Fluorophenylamino)-2-(methylsulfonyl)pyrimidin-4-yl)ethanol(19). Compound 18 (0.448 mmol) was dissolved in a 1:1 mixture of MeOHand H₂O (6 mL); Oxone (0.896 mmol) in 3 mL of water was addedportionwise and the mixture was then stirred overnight at r.t. The crudemixture was concentrated under reduced pressure, neutralized with NaHCO₃solution and washed with EtOAc. The organic extracts were collected,dried over Na₂SO₄, and then evaporated under reduced pressure. The cruderesidue was purified by flash chromatography (CH₂Cl₂:AcOEt 1:1) to givethe desired product 19.

Yield=71%. ¹H NMR (200 MHz, CDCl₃-d): δ (ppm) 7.55 (br, 1H), 7.35 (m,2H), 7.1 (m, 2H), 6.55 (s, 1H), 3.95 (t, J=8 Hz, 2H), 3.3 (s, 3H), 2.85(t, J=8 Hz, 3H). ¹³C NMR (50 MHz, CD₃OD-d₄: δ (ppm) 168.72, 166.44,163.15, 162.83, 158.83, 136.07, 124.13, 116.78, 116.33, 108.58, 61.11,41.14, 39.31. MS (ESI) m/z: 312.3 [M+H]⁺. Anal. Calcd for(C₁₃H₁₄FN₃O₃S): C, 50.15; H, 4.53; N, 13.50. Found: C, 50.18; H, 4.47;N, 13.59.

6-(2-(tert-Butyldiphenylsilyloxy)ethyl)-N-(4-fluorophenyl)-2(methylsulfonyl)pyrimidin-4-amine(20). Compound 19 (0.16 mmol) and tert-butyldiphenylsilylchloride (0.16mmol) were dissolved in dry DMF and the mixture was irradiated undermicrowave at 100° C. for 5 min. The reaction mixture was diluted withEtOAc, washed several times with water, brine, dried over Na₂SO₄. Thecrude material was purified by flash chromatography (DCM/EtOAc:9/1) togive the desired product 20.

Yield=80%. ¹H NMR (200 MHz, CDCl₃-d): δ (ppm) 7.55 (m, 4H), 7.40 (m,6H), 7.25 (m, 2H), 7.05 (m, 2H), 6.60 (s, 1H), 4.00 (t, J=8 Hz, 2H),3.20 (s, 3H), 2.75 (t, J=8 Hz, 2H), 0.95 (s, 9H). ¹³C NMR (50 MHz,CDCl₃-d): δ (ppm) 168.95, 165.20, 163.10, 162.16, 158.10, 135.35,133.18, 129.74, 127.68, 125.61, 125.46, 116.76, 116.30, 105.22, 61.98,40.65, 38.79, 29.63, 26.67. MS (ESI) m/z: 550.7 [M+H]⁺. Anal. Calcd for(C₂₉H₃₂FN₃O₃SSi): C, 63.36; H, 5.87; N, 7.64. Found: C, 63.43; H, 5.80;N, 7.60.

6-(2-(tert-Butyldiphenylsilyloxy)ethyl)-N-(4-fluorophenyl)-2-hydrazinylpyrimidin-4-amine(21). Compound 20 (0.2 mmol) was dissolved in dimethoxyethane (2 mL) andthe resulting mixture was irradiated under microwave at 120° C. for 5min. The solvent was evaporated under reduced pressure and the remainingcrude material was purified by flash chromatography (DCM/MeOH: 9.5/0.5)to give the desired product 21.

Yield=90%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 7.50 (d, J=4 Hz, 4H), 7.27(m, 6H), 7.2 (m, 2H), 6.95 (t, J=8 Hz, 2H), 5.87 (s, 1H); 3.89 (t, J=8Hz, 2H), 2.61 (t, J=8 Hz, 2H), 0.91 (s, 9H). ¹³C NMR (100 MHz, CDCl₃-d):δ (ppm) 161.98, 161.02, 158.58, 135.43, 134.82, 134.50, 133.65, 129.62,127.75, 127.60, 127.53, 124.81, 124.73, 116.12, 115.89, 95.26, 62.54,40.77, 29.70, 26.81. MS (ESI) m/z: 502.7 [M+H]⁺. Anal. Calcd for(C₂₈H₃₂FN₅OSi): C, 67.04; H, 6.43; N, 13.96. Found: C, 67.12; H, 6.40;N, 13.94.

2-β2-(4-(2-(tert-Butyldiphenylsilyloxy)ethyl)-6-(4-fluorophenylamino)pyrimidin-2-yl)hydrazono)methyl)phenol. Compound 21 (0.046 mmol) and salicylaldehyde(0.046 mmol) were dissolved in dry toluene containing molecular sievesand the mixture was refluxed for 2 h, then it was cooled to r.t.,concentrated under reduced pressure and purified by flash chromatography(DCM/EtOAc:9/1) to give the desired product.

Yield=54%. ¹H NMR (200 MHz, CDCl₃-d): δ (ppm) 8.05 (s, 1H), 7.55 (d, J=4Hz, 4H), 6.7-7.4 (m, 14H), 5.9 (s, 1H), 3.9 (t, J=8 Hz, 2H), 2.7 (t, J=8Hz, 2H), 0.95 (s, 9H). ¹³C NMR (50 MHz, CDCl₃-d): δ (ppm) 166.78,162.35, 162.22, 158.34, 157.97, 143.825, 135.50, 133.94, 133.88, 133.47,130.50, 129.78, 129.61, 127.63, 124.58, 124.52, 119.13, 118.39, 116.92,116.42, 115.97, 95.55, 62.24, 39.90, 29.58, 26.77. MS (ESI) m/z: 606.8[M+H]⁺. Anal. Calcd for (C₃₅H₃₆FN₅O₂Si): C, 69.39; H, 5.99; N, 11.56.Found: C, 69.38; H, 6.05; N, 11.50.

2-((2-(4-(4-Fluorophenylamino)-6-(2-hydroxyethyl)pyrimidin-2-yl)hydrazono)methyl)phenol(22).2-(2-(4-(2-(tert-Butyldiphenylsilyloxy)ethyl)-6-(4-fluorophenylamino)pyrimidin-2-yl)hydrazono)methyl)phenol (0.025 mmol) was dissolved in dry THF (2 mL),triethylamine trihydrofluoride (24 μL, 0.150 mmol) was added and theresulting mixture was stirred overnight at r.t. NaHCO₃ solution wasadded to the reaction mixture, then it was extracted with EtOAc, driedover Na₂SO₄ and evaporated. The crude material was dissolved in CH₂Cl₂and precipitated by petroleum ether to give the pure product 22 withoutfurther purification. Yield=73%. ¹H NMR (400 MHz, CD3OD-d₄): δ (ppm)8.27 (s, 1H), 7.73 (m, 2H), 7.43 (m, 1H), 7.26 (t, J=8 Hz, 1H), 7.1 (t,J=8 Hz, 2H), 6.92 (q, J=8 Hz, 2H), 6.17 (s, 1H), 3.94 (t, J=6 Hz, 2H),2.8 (t, J=6 Hz, 2H). ¹³C NMR (50 MHz, CDCl₃-d): δ (ppm) 163.22, 158.79,145.46, 131.71, 130.35, 123.54, 123.49, 120.43, 117.32, 116.55, 116.10,99.32, 61.44, 39.53, 30.77. MS (ESI) m/z: 368.4 [M+H]⁺. Anal. Calcd for(C₁₉H₁₈FN₅O₂): C, 62.12; H, 4.94; N, 19.06. Found: C, 62.10; H, 4.98; N,19.00.

Example 6

1-(3-nitrophenyl)-3-o-tolylurea (25): 2-amino toluene 23 (300 mg, 300μL, 2.80 mmol, 1 eq.) was added to a solution of 3-nitrophenylisocyanate 24 (460 mg, 2.80 mmol, 1 eq.) in anhydrous CH₂Cl₂ (8 mL) inone portion. The solution was stirred for 2 hours at room temperatureunder a nitrogen atmosphere. The white precipitate was filtered, washedwith petroleum ether and dried under high vacuum affording 750 mg (99%)of the desired product as a white solid. Further purification wasunnecessary. ¹H NMR (400 MHz, MeOD): δ: 2.31 (s, 3H, CH₃); 7.04-7.07 (t,J=8, 1H), 7.17-7.22 (m, 2H), 7.49-7.53 (t, J=8, 1H); 7.62-7.64 (d, J=81H); 7.73-7.75 (d, J=8, 1H); 7.85-7.87 (d, J=8, 1H); 8.50 (s, 1H) Ms(ESI) m/z: 272 [M+H]⁺ Anal. Calcd for (C₁₄H₁₃N₃O₃): C, 61.99; H, 4.83;N, 15.49. Found: C, 62.00; H, 4.88; N, 15.40.

1-(3-aminophenyl)-3-o-tolylurea (26): Iron powder (423 mg, 7.56 mmol, 21eq.), water (2 mL) and HCl (2 drops) were added consecutively to asolution of 25 (100 mg, 0.36 mmol, 1 eq.) in ethanol (10 mL). Afterstirring at 95° for 90 min, the reaction mixture was filtered hot.Following an ethanol wash, the filtrates were combined and the solventremoved in vacuo. The crude material was purified by flashchromatography (60:40 ethyl acetate/petroleum ether) to provide 25 (70mg, 0.29 mmol, 78%) as yellow solid

¹H NMR (400 MHz, MeOD): δ: 2.28 (s, 3H, CH₃); 6.45-6.48 (d, J=8, 1H);6.69-6.71 (d, J=8, 1H); 6.91 (s, 1H), 7.00-7.03 (m, 2H), 7.15-7.17 (m,2H), 7.61-7-63 (d, J=8, 1H) Ms (ESI) m/z: 242 [M+H]⁺ Anal. Calcd for(C₁₄H₁₅N₃O): C, 69.69; H, 6.27; N, 17.41. Found: C, 69.64; H, 6.29; N,17.40.

1-[3-(carbamoylamino)phenyl]-3-(2-methylphenyl)urea (27): The ureaderivative 26 (20 mg, 0.08 mmol, 1 eq.) was dissolved in acetic acidconcentrated/water (1:1). To this a suspension of potassium cyanate (7mg, 0.08 mmol, 1 eq.) in warm water was added. The reaction mixture wasstirred for 30 min and then it was cooled in ice bath and filtered toobtain the desired product 27 (12 mg, 0.04 mmol, 52%) as white solid.Further purification was unnecessary. ¹H NMR (400 MHz, DMSO): δ 2.15 (s,3H, CH₃); 5.74 (S, 2H, NH₂); 6.84 (m, 2H); 7.01-7.09 (m, 4H); 7.54 (s,1H); 7.76-7.79 (m, 2H); 8.44 (s, 1H); 8.94 (s, 1H). Ms (ESI) m/z: 285[M+H]⁺ Anal. Calcd for (C₁₅H₁₆N₄O₂): C, 63.37; H, 5.67; N, 19.71. Found:C, 63.38; H, 5.60; N, 19.77.

1,3-bis(3-nitrophenyl)urea (29): 3-nitroaniline 28 (300 mg, 2.18 mmol, 1eq.) was added to a solution of 3-nitrophenyl isocyanate (357 mg, 2.18mmol, 1 eq.) in anhydrous CH₂Cl₂ (8 mL) in one portion. The solution wasstirred for 2 hours at room temperature under a nitrogen atmosphere. Thewhite precipitate was filtered, washed with petroleum ether Drying underhigh vacuum afforded 550 mg (83%) of the desired product 29 as a whitesolid. Further purification was unnecessary. ¹H NMR (400 MHz, MeOD): δ:7.51-7.55 (t, J=8, 2H); 7.78-7.80 (d, J=8, 2H); 7.88-7.90 (d, J=8, 2H);8.51 (s, 2H); Ms (ESI) m/z: 302 [M+H]⁺ Anal. Calcd for (C₁₃H₁₀N₄O₅): C,51.66; H, 3.33; N, 18.54. Found: C, 51.69; H, 3.27; N, 18.60.

1,3-bis(3-aminophenyl)urea (30): Iron powder (190 mg, 3.36 mmol, 21eq.), water (2 mL) and HCl (2 drops) were added consecutively to asolution of 29 (50 mg, 0.16 mmol, 1 eq.) in ethanol (8 mL). Afterstirring at 95° for 90 min, the reaction mixture was filtered hot.Following an ethanol wash, the filtrates were combined and the solventremoved in vacuo. The crude material was purified by flashchromatography (95:5 ethyl acetate/petroleum ether) to provide 30 (32mg, 0.13 mmol, 80%) as yellow solid ¹H NMR (400 MHz, MeOD): δ: 6.37-6.41(t, J=8, 2H); 6.65-6.69 (t, J=8, 2H); 6.86-6.88 (d, J=8, 2H); 6.97-7.02(q, J=8, 2H); Ms (ESI) m/z: 243 [M+H]⁺ Anal. Calcd for (C₁₃H₁₄N₄O): C,64.45; H, 5.82; N, 23.13. Found: C, 64.44; H, 5.78; N, 23.18.

1,3-bis(3-{[(2-methylphenyl)carbamoyl]amino}phenyl)urea (31): A solutionof o-tolyl-isocyanate (22 mg, 21 μL, 0.16 mmol, 1 eq.) in anhydrousdioxane (1 mL) was slowly added to a solution of 30 (20 mg, 0.08 mmol, 1eq.) in anhydrous dioxane (1 mL). The reaction mixture was stirred for24 h at room temperature. The solvent was removed under vacuum; theresidual white solid was washed with ethanol, diethyl ether and hexaneand filtered. Drying under high vacuum afforded 22 mg (52%) of thedesired product 31 as a white solid. Further purification wasunnecessary. ¹H NMR (400 MHz, MeOD): δ: 2.16 (s, 6H); 6.84-6.87 (t, J=8,2H); 6.93-6.95 (d, J=8, 2H); 7.00-7.10 (m, 8H); 7.66 (s, 2H), 7.78 (s,2H); 8.55 (s, 2H); 8.97 (s, 2H); Ms (ESI) m/z: 509 [M+H]⁺ Anal. Calcdfor (C₂₉H₂₈N₆O₃): C, 68.49; H, 5.55; N, 16.52. Found: C, 68.45; H, 5.50;N, 16.54.

Example 7

3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid (33). To a solution ofβ-alanine 32 (3.4 g, 38.1 mmol) in 17 mL of 22% KOH solution, CS₂ 2.5 mL(42 mmol) was added dropwise making sure the temperature of the reactiondid not exceed 25° C. The mixture was allowed to stir at r.t. forapproximately 3 hours and then bromoacetic acid (5.3 g, 38.1 mmol) wasadded portionwise over 20 minutes. The reaction mixture was stirred atroom temperature for additional 3 hours during which time a precipitatewas formed. The pH of the reaction mixture was adjusted to 3-4 usingconc. H₂SO₄ and the resulting solution was stirred overnight at roomtemperature. The precipitate was filtered off and washed with water thusobtaining the desired pure compound 33 (3.52 g, yield 45%) as a yellowsolid. Mp 155-156° C. ¹H NMR (400 MHz, MeOD-d₄) δ (ppm) 5.00 (brs, 1H),4.22 (t, J=7.5, 2H), 4.11 (s, 1H), 2.64 (t, J=7.6, 2H). ¹³C NMR (100MHz, MeOD-d₄) δ (ppm) 202.58, 174.37, 172.87, 39.64, 35.08, 30.28. MS(ESI) m/z: 204.1 [M−H]⁻. Anal. Calcd for (C₆H₇NO₃S₂): C, 35.11; H, 3.44;N, 6.82. Found: C, 35.10; H, 3.48; N, 6.88.

N-(2-Hydroxyphenyl)-3-(4-oxo-2-thioxothiazolidin-3-yl)propanamide (34a).Compound 33 (1.0 g, 4.87 mmol) and N,N-diisopropylethylamine (932 μL,5.36 mmol) were dissolved in 20 mL of dry 1,2-dichloroethane and finallypivaloyl chloride (660 μL, 5.36 mmol) was added dropwise. The reactionmixture was stirred at room temperature for 3 hours and then2-aminophenol (531 mg, 4.87 mmol) was added. The mixture was allowed tostir at room temperature for additional 18 hours. The solvent wasremoved under reduced pressure and the mixture was purified with flashchromatography (hexane/EtOAc:1/1) to give the desired product 34a (1.233g, yield 85%) as a yellow solid. Mp 168-170° C. ¹H NMR (400 MHz,DMSO-d₆) δ (ppm) 9.65 (s, 1H), 9.36 (s, 1H), 7.63 (d, J=7.7 1H),6.95-6.91 (m, 1H) 6.83 (d, J=7.8, 1H) 6.75-6.72 (m, 1H), 4.24 (s, 2H),4.13 (t, J=7.4, 2H), 2.68 (t, J=7.5, 2H). ¹³C NMR (50 MHz, DMSO-d₆) δ(ppm) 202.75, 173.98, 168.50, 148.10, 125.77, 124.74, 122.85, 118.75,115.62, 38.2, 35.71, 32.57. MS (ESI) m/z: 295.4 [M−H]⁻. Anal. Calcd for(C₁₂H₁₁N₂O₃S₂): C, 48.63; H, 4.08; N, 9.45. Found: C, 48.66; H, 4.04; N,9.40.

N-(2-Nitrophenyl)-3-(4-oxo-2-thioxothiazolidin-3-yl)propanamide (34b).To a suspension of 33 (100 mg, 0.48 mmol) in 4 mL of drydichloromethane, thionyl chloride (40 μL, 0.58 mmol) was added. Thereaction was monitored by TLC and after the disappearance of thestarting material, 2-nitroaniline (80 mg, 0.58 mmol) was added. Theresulting mixture was stirred at room temperature for 2 hours. H₂O wasadded to the reaction mixture, then it was extracted with EtOAC, driedover Na₂SO₄, concentrated under reduced pressure and purified with flashchromatography (hexane/EtOAc:1/1) to give the desired product 34b (130mg, yield 84%) as a yellow solid. Mp 170-171° C. ¹H NMR (400 MHz,CDCl₃-d) δ (ppm) 10.27 (s, 1H), 8.64-8.62 (m, 1H), 8.15-8.13 (m, 1H),7.60-7.56 (m, 1H), 7.15-7.11 (m, 1H), 4.45 (t, J=8, 2H), 3.94 (s, 2H),2.22 (t, J=8, 2H). ¹³C NMR (100 MHz, DMSO-d₆) δ (ppm) 206.19, 173.99,168.83, 136.04, 134.16, 128.02, 125.78, 123.59, 122.38, 40.28, 35.43,34.87. MS (ESI) m/z: 324.4 [M−H]⁻. Anal. Calcd for (C₁₂H₁₁N₃O₄S₂): C,44.30; H, 3.41; N, 12.91. Found: C, 44.36; H, 3.38; N, 12.90.

General Procedure for the Synthesis of 35a-h (Method A).

To a solution of the opportune intermediate 34a or 34b (0.33 mmol) in 4mL of EtOH, the opportune benzaldehyde (0.33 mmol) and triethylamine(0.33 mmol) were added. The reaction mixture was refluxed for 1 hourthen the precipitate formed was filtered off and washed with EtOH andhexane to give the pure products.

General procedure for microwave-assisted synthesis of 35a-h (Method B).A mixture of the opportune intermediate 34a or 34b (0.16 mmol) and theappropriate benzaldehyde (0.16 mmol) was irradiated in the microwave for5 min at 130° C. (3 cycles). The residue was washed with EtOH and hexaneto give the desired pure compounds.

(Z)-3-(5-(3-Bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)propanamide (35a; FE15). Yellow solid. Mp 222-224° C. ¹H NMR (400MHz, DMSO-d₆) δ (ppm) 9.56 (s, 1H), 9.38 (s, 1H), 7.89 (s, 1H), 7.81 (s,1H), 7.71 (d, J=7.9 1H), 7.65-7.60 (m, 2H), 7.53-7.49 (m, 1H), 6.92-6.90(m, 1H) 6.83 (d, J=7.8, 1H) 6.75-6.72 (m, 1H), 4.32 (t, J=7.1, 2H), 2.79(t, J=7.1, 2H). ¹³C NMR (100 MHz, DMSO-d₆) δ (ppm) 193.37, 169.07,167.08, 148.66, 135.86, 133.87, 133.85, 132.00, 131.45, 129.04, 126.38,125.30, 124.72, 123.36, 123.07, 119.33, 116.13, 41.40, 33.39. MS (ESI):m/z 462.9 [M−H]⁺; Anal. Calcd for (C₁₉H₁₅BrN₂O₃S₂): C, 49.25; H, 3.26;N, 6.05. Found: C, 49.31; H, 3.29; N, 6.06.

3-((Z)-5-(3-Fluorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)propanamide (35b). Yield 45%. Yellow solid. Mp 210-211° C. ¹H NMR (400MHz, acetone-d₆): δ (ppm) 9.17 (s, 1H), 7.69 (s, 1H), 7.59-7.54 (m, 1H),7.44-7.41 (m, 1H), 7.37 (d, J=8, 1H), 7.26-7.21 (m, 1H), 6.97-6.92 (m,1H), 6.82 (d, J=8 1H), 6.76-6.72 (m, 1H), 4.45 (t, J=7.1, 2H), 2.92 (t,J=7.1, 2H). ¹³C NMR (75 MHz, DMSO-d₆): δ (ppm) 193.68, 169.30, 167.37,164.65, 161.39, 148.88, 136.05, 135.94, 132.35, 132.23, 131.96, 126.77,126.73, 126.60, 126.52, 124.86, 123.59, 119.55, 118.53, 118.24, 118.17,117.88, 116.34, 40.94, 33.29. MS (ESI) m/z: 401.5 [M−H]⁻. Anal. Calcdfor (C₁₉H₁₅FN₂O₃S₂): C, 56.70; H, 3.76; N, 6.96. Found: C, 56.76; H,3.75; N, 6.98.

3-((Z)-5-(3,5-Difluorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)propanamide (35c). Yield 77%. Yellow solid. Mp 235-237° C. ¹H NMR (400MHz, DMSO-d₆): δ (ppm) 9.56 (s, 1H), 9.30 (s, 1H), 7.72 (s, 1H),7.58-7.56 (m, 1H), 7.37-7.33 (m, 1H), 7.28-7.27 (m, 2H), 6.87-6.83 (m,1H), 6.77-6.75 (m, 1H), 6.68-6.64 (m, 1H), 4.23 (t, J=7.16, 2H), 2.70(t, J=7.16, 2H). ¹³C NMR (100 MHz, DMSO-d₆): δ (ppm) 193.05, 168.97,166.96, 164.36, 164.22, 161.89, 161.76, 148.57, 136.72, 130.27, 126.30,126.11, 125.21, 123.26, 119.25, 116.04, 113.71, 113.44, 106.77, 106.51,106.25, 41.35, 33.28. MS (ESI) m/z: 419.4 [M−H]⁻. Anal. Calcd for(C₁₉H₁₄F₂N₂O₃S₂): C, 54.28; H, 3.36; N, 6.66. Found: C, 54.30; H, 3.30;N, 6.68.

3-((Z)-5-(3-Methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)propanamide (35d). Yield 61%. Yellow solid. Mp 208-209° C. ¹H NMR (400MHz, DMSO-d₆): δ (ppm) 9.57 (s, 1H), 9.30 (s, 1H), 7.69 (s, 1H), 7.57(d, J=8, 1H), 7.39-7.36 (m, 3H), 7.27-7.25 (m, 1H), 6.87-6.83 (m, 1H),6.76 (d, J=8, 1H), 6.69-6.64 (m, 1H), 4.25 (t, J=7.2, 2H), 2.72 (t,J=7.2, 2H). ¹³C NMR (100 MHz, DMSO-d₆): δ (ppm) 193.67, 169.01, 167.15,148.56, 139.31, 133.36, 132.12, 131.43, 129.81, 128.21, 126.32, 125.21,123.26, 122.64, 119.26, 116.07, 41.22, 33.32, 21.28. MS (ESI) m/z: 397.5[M−H]⁻. Anal. Calcd for (C₂₀H₁₈N₂O₃S₂): C, 60.28; H, 4.55; N, 7.03.Found: C, 60.21; H, 4.59; N, 7.12.

3-((Z)-5-(3-Methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)propanamide (35e). Yield 67%. Yellow solid. Mp 200-202° C. ¹H NMR (400MHz, DMSO-d₆): δ (ppm) 9.31 (s, 1H), 7.73 (s, 1H), 7.57 (d, J=8, 1H),7.42-7.38 (m, 1H), 7.14-7.12 (m, 2H), 7.03-7.01 (m, 1H), 6.87-6.83 (m,1H), 6.76 (d, J=8, 1H), 6.68-6.64 (m, 1H), 4.25 (t, J=7.2, 2H), 2.72 (t,J=7.2, 2H). ¹³C NMR (100 MHz, DMSO-d₆): δ (ppm) 193.68, 169.10, 160.23,148.68, 134.84, 133.29, 131.13, 126.40, 125.30, 123.37, 122.94, 119.33,117.47, 116.26, 116.15, 55.83, 41.35, 33.41. MS (ESI) m/z: 413.5 [M−H]⁻.Anal. Calcd for (C₂₀H₁₈N₂O₄S₂): C, 57.95; H, 4.38; N, 6.76. Found: C,57.97; H, 4.44; N, 6.70.

3-((Z)-5-((Benzo[d][1,3]dioxol-5-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)propanamide (351). Yield 53%. Yellow solid. Mp 240-241° C. ¹H NMR(400 MHz, DMSO-d₆): δ (ppm) 9.56 (s, 1H), 9.30 (s, 1H), 7.66 (s, 1H),7.58-7.56 (m, 1H), 7.14-7-12 (m, 1H), 7.09 (s, 1H), 7.04-7.01 (m, 1H),6.87-6.84 (m, 1H), 6.77-6.75 (m, 1H), 6.68-6.65 (m, 1H), 6.07 (s, 2H),4.23 (t, J=7.2, 2H), 2.70 (t, J=7.2, 2H). ¹³C NMR (100 MHz, DMSO-d₆): δ(ppm) 193.29, 169.03, 167.18, 150.29, 148.77, 148.57, 133.53, 127.61,127.40, 126.32, 125.20, 123.26, 120.18, 119.26, 116.07, 110.01, 109.74,102.60, 41.19, 33.32. MS (ESI) m/z: 427.0 [M−H]⁻. Anal. Calcd for(C₂₀H₁₆N₂O₅S₂): C, 56.06; H, 3.76; N, 6.54. Found: C, 56.03; H, 3.84; N,6.51.

3-((Z)-5-(3-Bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-nitrophenyl)propanamide(35g). Yield 85%. Yellow solid. Mp 204-206° C. ¹H NMR (400 MHz,DMSO-d₆): δ (ppm) 10.32 (s, 1H), 7.87-7.84 (m, 1H), 7.79 (s, 1H), 7.72(s, 1H), 7.63-7.60 (m, 2H), 7.54-7.52 (m, 2H), 7.45-7.41 (m, 1H),7.31-7.27 (m, 1H), 4.23 (t, J=7.4, 2H), 2.70 (t, J=7.4, 2H). ¹³C NMR(100 MHz, DMSO-d₆): δ (ppm) 193.43, 168.87, 166.99, 142.99, 135.76,134.32, 133.78, 131.93, 131.39, 131.18, 128.95, 126.00, 125.84, 125.24,124.66, 123.00, 40.86, 33.20. MS (ESI) m/z: 491.4 [M−H]⁻. Anal. Calcdfor (C₁₉H₁₄BrN₃O₄S₂): C, 46.35; H, 2.87; N, 8.53. Found: C, 46.42; H,2.85; N, 8.56.

3-((Z)-5-(3-Fluorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-nitrophenyl)propanamide(35h). Yield 77%. Yellow solid. Mp 207-208° C. ¹H NMR (400 MHz,DMSO-d₆): δ (ppm) 10.32 (s, 1H), 7.87-7.85 (m, 1H), 7.74 (s, 1H),7.64-7.60 (m, 1H), 7.54-7.52 (m, 2H), 7.45-7.42 (m, 1H), 7.39-7.37 (m,1H), 7.31-7.27 (m, 2H), 4.23 (t, J=8, 2H), 2.70 (t, J=8, 2H). ¹³C NMR(100 MHz, DMSO-d₆): δ (ppm) 193.61, 168.95, 167.14, 164.03, 161.58,143.09, 135.81, 135.73, 134.39, 132.11, 132.03, 131.75, 131.26, 126.52,126.08, 125.92, 125.32, 124.68, 118.27, 118.06, 117.90, 117.67, 40.94,33.29. MS (ESI) m/z: 430.5 [M−H]⁻. Anal. Calcd for (C₁₉H₁₄FN₃O₄S₂): C,52.89; H, 3.27; N, 9.74. Found: C, 52.80; H, 3.26; N, 9.81.

Example 8

6-Chloro-N2,N4-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (36): To astirred solution of cyanuric chloride 7 (2 g, 10.86 mmol) indimethoxyethane (20 mL) at −30° C., 4-fluoroaniline (1 eq) was addeddropwise. The reaction mixture was vigorously stirred for 3 h at −30° C.then warmed up to r.t. and washed with 3N HCl, water, brine and finallydried over anhydrous Na₂SO₄. The organic phase was evaporated to drynessand the white residue was purified by flash chromatography (petroleumether/Et₂O 3/1) to give the desired product 36 and the side product 37.Yield 50%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 7.79 (brs, 2H), 7.39-7.36(m, 4H), 7.04-7.02 (m, 4H). MS (ESI) m/z: 30: 334.7 [M+H]⁺;]⁺. Anal.Calcd for (C₁₅H₁₀ClF₂N₅): C, 53.99; H, 3.02; N, 20.99. Found: C, 53.94;H, 3.05; N, 20.95.

4,6-Dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine (37). Yield 35%;Mp 172° C.; ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 7.79 (brs, 1H), 7.41 (q,J=8.60, 2H), 7.03 (t, J=8.63, 2H). ¹³C NMR (100 MHz, CDCl₃-d): δ (ppm)171.28, 164.33, 161.68, 159.23, 131.62, 123.80, 116.26. MS (ESI) m/z:260.1 [M+H]⁺; 282.1 [M+Na]⁺. Anal. Calcd for (C₉H₅Cl₂FN₄): C, 41.73; H,1.95; N, 21.63. Found: C, 41.77; H, 1.93; N, 21.64.

(E)-2-((2-(4,6-bis(4-Fluorophenylamino)-1,3,5-triazin-2-yl)hydrazono)methyl)phenol(38): To a solution of 36 (1 eq) in dichloromethane, hydrazine (4 eq)was added and the resulting mixture was refluxed for 12 h. After coolingdown to r.t., the mixture was washed with water, brine and finally driedover anhydrous Na₂SO₄. The organic phase was evaporated to dryness, theresidue was dissolved in toluene and reacted with salicylaldehyde (2eq). The reaction mixture was refluxed for 3 h using a Dean-Starkapparatus for azeotropical removal of water and then evaporated todryness. The resulting residue was dissolved in the minimum amount ofdichloromethane; by addition of petroleum ether the desired finalcompounds were collected by filtration.

Yield 48%. ¹H NMR (400 MHz, CDCl₃-d): δ (ppm) 11.20 (brs, 1H), 7.80 (s,1H), 7.40 (brs, 3H), 7.22-7.19 (m, 2H), 7.04-7.02 (m, 1H), 6.96-6.94 (m,4H), 6.82-6.78 (m, 1H). MS (ESI) m/z: 434.4 [M+H]⁺. Anal. Calcd for(C₂₂H₁₇F₂N₇O): C, 60.97; H, 3.95; N, 22.62. Found: C, 60.94; H, 3.96; N,22.55.

Example 9 Anti-Enzymatic Activity:

The anti-enzymatic activity of representative compounds of the inventionagainst the DDX3 ATPase activity is reported in Table 1.

TABLE 1 Activity of representative compounds of the invention againstDDX3 ATPase Compound ID^(a) Structure Ki (μM)^(b) FE-15 (35a)

4.5 FE-56

0.4 FE-56A

31.7 FE-56F

0.3 FE-56I

33 FE-56M

0.2 FE-56N

0.4 FE-56O

18 FE-56U

6.3 FE-56V

3.6 FE-56Z

1.9 FE-56AA

3.2 FE-56AD

2 FE-56AH

3.2 FE-56AN

0.5 FE-56AI

2.2 FE-56AM

1.6 11a

86 11b

8.5 11c

2.6 11d

0.4 14f

2.9 14g

0.1 15h

0.6 15j

62 15k

0.5 38

0.1 35b

0.3 35c

0.5 35d

97 35e

10 35f

1.0 35g

8.7 35h

7.6  3j

4.2  3k

4.3  6b

28 FE-70

0.4 FE-77

2.0 FE-69

0.9 FE-74

0.1 22

9.0 ^(a)FE-compounds were obatained by commercial sources (Asinex andChemBridge) while the other were synthesized using the proceduresreported in the examples 1-5 and 7-8. ^(b)Apparent equilibriumdissociation constant for the inhibitor to the target enzyme DDX3,expressed in micromolar concentration.

Example 10 Antiviral Activity:

Selected compounds from Table 1 were tested against HIV-1 replication intwo different model systems. FIG. 1A shows the effects of compounds FE56and 35b against HIV-1 single-round replication in HeLaCD4+ cellsinfected with a wild type HIV-1 strain. The data clearly show adose-dependent reduction of viral load (quantified as viral RNA copies),indicative of an inhibition of viral replication. FIG. 1 B shows theeffects of compounds FE15 and 35b against multiple rounds of replicationof wild type HIV-1 in natural target cells (PBMC). The data clearly showa significant reduction of viral RNA at 5 days post infection. Together,the data presented in FIG. 1 clearly demonstrate that selected compoundsof the invention are capable to inhibit HIV-1 replication in twodifferent model systems.

It is interesting to note that the inhibitor FE15 displayed very lowcytotoxicity on HeLa cells (CC₅₀>200 μM) but only modest anti-HIVactivity (EC₅₀=83 μM).

FIG. 2A shows the antiviral activity of FE15 on PBMCs infected withHIV-1, in comparison with the most potent derivatives 35b, 11d and 38.It can be appreciated that the compounds 11d and 38 showed between 40%and 60% reduction of viral load already at 3 μM, while FE15 needed to beadded at 50 μM to show comparable effects. Dose response curves weregenerated for FE15 and 38. As shown in FIG. 2B, 38 showed a 41-foldhigher antiviral potency on HIV-1 infected PBMCs (EC₅₀=2 μM) than theinhibitor FE15 (EC₅₀=83 μM). Similar curves yielded EC₅₀ values for 35band 11d of 7.5 and 2.5 μM, respectively. The antiviral potencies andtoxicity indexes of the most active compounds are summarized in theTable 2 below.

TABLE 2 Antiviral and cytotoxic activity of selected compounds AntiviralCytotoxicity (CC₅₀)^(b) Selectivity index^(c) Comd. activity^(a) HeLaMOLT-4 PBMCs HeLa MOLT-4 PBMCs FE15 83 ± 7  >200 >200 >150 2.4 2.4 1.8(35a) FE66 7.5 ± 0.7 50 ± 5 50 ± 10 50 ± 5 6.7 6.7 6.7 (35b) 16c 2.5 ±0.1  2.5 ± 0.3 5 ± 1 10 ± 1 1.0 2.0 4.0 38 2.0 ± 0.2 20 ± 2 10 ± 1   8.0± 0.5 10 5.0 4.0 ^(a)dose required to reduce 50% viral proliferation(measured as viral RNA load) ^(b)dose requried to reduce 50% cellvitality ^(c)Expressed as CC₅₀/EC₅₀

The data shown in Table 2, clearly demonstrate the ability of thecompounds of the invention to potently suppress cellular proliferationof the highly proliferating HeLa cancer cell line.

Example 11

Antiproliferative Activity:

Selected compounds from Table 1 were tested against the cervical cancerHeLa cell line for antiproliferative activity. Cell viability wasmeasured with the CellTiter viability assay (Table 2). Table 3 lists thecalculated antiproliferative potencies (EC₅₀, dose required to suppress50% of cell viability) for a series of representative compounds of theinvention.

TABLE 3 EC50 values for antiproliferative activity against HeLa cellsEC50 (μM) EC50 (μM) Compound ID^(a) Structure 48 hours 72 hours 35b

50 10 FE-56A

8 4 FE-56F

10 5 FE-56M

10 5 FE-56N

25 4 15k

3 1 15h

5 2 14g

10 10 ^(a)FE-compounds were obatained by commercial sources (Asinex andChemBridge) while the other were synthesized using the proceduresreported in the examples 4 and 7.

Example 12 Anti-Helicase Activity

Compounds were obtained by application of a virtual docking protocol onthe RNA-binding site identified in the homology model developed in thepresent invention. These compounds were commercially available(EI-compounds in Table 4). A few other compounds (25-31, EXAMPLE 6) wererationally designed to target the above mentioned RNA-binding site andthen synthesized. All the compounds were tested for anti-helicaseactivity. The results are reported in Table 4.

TABLE 4 anti-helicase and ATPase activity of the compound of theinvention Helicase ATPase ID50 ID50 Compound ID^(a) Structure (μM) (μM)EI-01

250 245 EI-01A

131 EI-01B

1300 25

1 11 26

5.7 27

na^(b) 29

52 30

24 31

1300 ^(a)EI-compounds were obtained by commercial sources (Asinex andChemBridge) while the other were synthesized using the proceduresreported in the example 6. ^(b)na = not active

Among those of the first series, compound EI-01 proved to be the mostpotent, but did not discriminate between ATPase and helicase activities.Compounds 25 and 26 showed 245- and 43-fold improvement in theiranti-helicase activity, with respect to EI01. Moreover, compound 25showed an 11-fold higher potency against the helicase, with respect tothe ATPase activity.

Results

The anti-DDX3 activity of the compounds of the invention was evaluatedby in vitro ATPase activity assay using the recombinant human DDX3protein produced in E. coli. The potency of inhibition (Ki) for eachmolecule was calculated, representing the concentration of the inhibitorable to reduce the DDX3 ATPase activity by 50%

The most active compounds were further optimized and tested in anti-HIVand antiproliferative cellular assays.

The results obtained and reported in the Examples show that thecompounds of the invention were able to:

1) inhibit the ATPase activity of the human DDX3 protein by interactingwith the ATP binding site and interfering with the subsequent catalyticsteps through a mixed-type inhibitory mechanism;2) suppress HIV-1 replication in infected cells with low toxicity touninfected control cells;3) suppress proliferation of the HeLa cervical cancer tumor cell line.

The data of the present invention demonstrate the capacity of thepresent compounds to inhibit proliferation of HIV-1 as well as cancercells. For these reasons, such molecules, used alone or in synergy(cocktail), are suitable for the treatment of viral (e.g. HIV-1 and HCV)infections and for the treatment of diseases caused by uncontrolledcellular proliferation (cancer).

REFERENCES

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1. A compound of formula 1, 2, 3 or 4:

wherein: Z represents CH₂ or S; X and Y represent independently O or S;n is comprised between 0 and 4; B is absent or represents

q is comprised between 0 and 2 and R₂′ represents H, —(CH₂)_(w′)—OH, or—(CH₂)_(w′)—NH₂, w′ is an integer from 1 to 3; B is also C═O; R₁, R₂,and R₃ are each independently selected from the group consisting of: H,a linear or branched alkyl group comprising 1 to 6 carbon atoms,unsubstituted or substituted phenyl radical, an unsubstituted orsubstituted phenylalkenyl radical, an unsubstituted or substitutedphenyalkynyl radical, an unsubstituted or substituted biphenylalkylradical, an unsubstituted or substituted heterocyclic radical, anunsubstituted or substituted polycyclic radical, an unsubstituted orsubstituted alicyclic radical or a radical of the formula(R₁a-)_(m)(L-)_(p)R₁b-, wherein R₁a and R₁b may be the same or differentand represent an unsubstituted or substituted heterocyclic radical or anunsubstituted or substituted phenyl radical, R₁a also represents anunsubstitutetd or substituted polycyclic radical and L represents adivalent linking moiety selected from the group consisting of a valencebond, —(CH₂)_(q)—, —HC═CH—, —C≡C—, —C(═O)—, —O—, —S—, —S(═O)—, —S(═O)₂—,—NHCONH— or NR₁c, R₁c being hydrogen or alkyl, m and p are eachindependently 0 or 1, and q is an integer from 1 to 3; R₂ and R₃together optionally form a cycloalkyl, cycloalkenyl, non-aromaticheterocyclic, or fused or polycyclic ring, 2-oxindole wherein saidcycloalkyl, cycloalkenyl, non-aromatic heterocyclic and fused orpolycyclic ring are optionally substituted with one or more substituentsselected from the groups above described; wherein the heterocyclicradical is selected from the group consisting of morpholine,thiomorpholine, piperidine, piperazine, pyrrolidine, furan, thiophene,oxazole, oxadiazole, isoxazole, pyridine, 1,3-oxathiolane, thiazole,isothiazole, thiadiazole, imidazole, pyrrole, tetrazole or triazine;wherein the polycyclic radical is selected from the group consistingbenzofuran, isobenzofuran, benzothiophene, isobenzothiophene,benzoxazole, indole, 2-isoindole, 2-oxindole, 2-methylindole,benzopyrazole, quinoline, isoquinoline, tetrahydroquinoline,1,3-benzodioxole, 1,2-benzodiazine, 1,3-benzodiazine,1,2,3-benzotriazole, benzothiazole, benzimidazole, 1,2,3-benzotriazine,1,2,4-benzotriazine, naphtalene, antracene or fluorene; wherein thealicyclic radical preferably comprises 5 to 8 carbon atoms; wherein theheterocyclic radical substituents, the polycyclic radical substituentsand the alicyclic radical substituents being at least one selected fromthe group consisting of straight or branched chain, saturated orunsaturated aliphatic group having 1-6 carbon atoms, halogen,perhaloalkyl, monohaloalkyl, dihaloalkyl, alkoxy, acyl, acyloxy,acyloxyalkyl, phenylalkoxy, hydroxy, hydroxyalkyl, thio, alkylthio,nitro, carboxy, carbalkoxy; wherein the phenyl radical substituents, thephenylalkenyl radical substituents, the phenylalkynyl radicalsubstituents or the biphenylalkyl radical substituents are selected fromthe group consisting of a straight or branched chain, saturated orunsaturated aliphatic group having 1-6 carbon atoms, halogen, nitro,carboxy, carboxy alkyl, alkoxy, hydroxy, hydroxyalkyl, perhaloalkoxy,acyl, acyloxy, acyloxyalkyl, cyano, carbalkoxy, thio, alkylhio,alkylsulfinyl, alkylsulfonyl, amino, alkylamino, dialkylamino,aminoalkyl, alkylaminoalkyl, dialkylaminoalkyl, sulfonamido,carboxamido, alkanoylamino; W is absent or represents independently O,S, NH, NHCH₂ or N—R₅ wherein R₅ is a linear or branched alkyl groupcomprising 1 to 6 carbon atoms; A is absent or represents CONH, NHCO,NHCONH; R₄ represents H, unsubstituted or substituted alkyl from 1 to 6carbon atoms, unsubstituted or substituted alkenyl, unsubstituted orsubstituted alkynyl, halogen, haloalkyl, COOH, OCH₃, NO₂, NH₂, CN, OZ′or SZ′ where Z′ is H, or unsubstituted or substituted alkyl from 1 to 6carbon atoms; with the provisio that the compounds indicated below arenot included


2. The compound according to claim 1 having formula 1 or 3 wherein W isabsent or independently selected from the group consisting of NH, NHCH₂or N—R₅ wherein R₅ is ethyl; R₁ is independently selected from the groupconsisting of ethyl, heterocyclic radical, unsubstituted or substitutedphenyl radical and polycyclic radical; R₂ is selected from the groupconsisting of unsubstituted or substituted phenyl radical, heterocyclicradical or polycyclic radical when R₃=H or Me; alternatively, R₂ and R₃together form a 2-oxindole.
 3. The compound according to claim 1 beingcompound 11d, 14f, 14g, 15h, 15k, 38, FE56, FE56M, FE56F, FE56N, FE56ANor
 22. 4. The compound according to claim 1 having formula 2 whereinZ=S; Y=S; X=O; n=2;

or C═O; q=0; R₂′=H; R₁ is any independently substituted phenyl radicalor polycyclic radical.
 5. A compound according to claim 1 being compound35b, 35c, 35f, FE-70, FE-77, FE-69, or FE-74.
 6. The compound accordingto claim 1 having formula 4 wherein R₂, R₃ are independently selectedfrom the group consisting of H, unsubstituted or substituted phenylradical; R₄=H, unsubstituted or substituted alkyl from 1 to 6 carbonatoms, COOH, OCH₃, NO₂, NH₂; A is absent or represents CONH, NHCO, andNHCONH.
 7. A compound according to claim 6 being the compound EI-01,EI-01A, EI-01B, 25, 26, 27, 29, 30, or
 31. 8. A compound according toclaim 1 being an inhibitor of the human DEAD-box RNA helicases DDX3. 9.A compound according to claim 8 being an inhibitor of ATPase and/orhelicase of the human DEAD-box RNA helicases DDX3. 10-14. (canceled) 15.A pharmaceutical composition comprising a compound of claim 1, or apharmaceutically acceptable salt, solvate, or hydrate thereof andpharmaceutically acceptable excipients.
 16. A method for inhibiting thehuman DEAD-box RNA helicases DDX3 comprising contacting the compound ofclaim
 1. 17. A method for treating a viral and/or a hyperproliferativedisease in a cell, comprising contacting the cell with the compound ofclaim
 1. 18. A process for the preparation of the compound of claim 1.19-28. (canceled)
 29. A method for inhibiting the human DEAD-box RNAhelicases DDX3 comprising contacting the composition of claim 15 withhuman DDX3, thereby inhibiting the activity of DDX3.
 30. A method fortreating a viral and/or a hyperproliferative disease in a cell,comprising contacting the cell with the composition of claim 15.